Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:25:44 UTC |
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Updated at | 2022-09-12 15:25:44 UTC |
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NP-MRD ID | NP0330257 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-[(4s)-4-methyl-4-(4-methyl-1,3-thiazol-2-yl)-5h-1,3-thiazol-2-yl]-1,3-thiazole |
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Description | 2-[(4R)-4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4-[(4S)-4-methyl-4-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on 2-[(4R)-4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4-[(4S)-4-methyl-4-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazole. |
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Structure | CC(C)C1=N[C@](C)(CS1)C1=NC(=CS1)C1=N[C@@](C)(CS1)C1=NC(C)=CS1 InChI=1S/C18H22N4S4/c1-10(2)13-21-18(5,8-25-13)16-20-12(7-24-16)14-22-17(4,9-26-14)15-19-11(3)6-23-15/h6-7,10H,8-9H2,1-5H3/t17-,18+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H22N4S4 |
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Average Mass | 422.6400 Da |
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Monoisotopic Mass | 422.07273 Da |
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IUPAC Name | 2-[(4R)-4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4-[(4S)-4-methyl-4-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,3-thiazol-2-yl]-1,3-thiazole |
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Traditional Name | 2-[(4R)-2-isopropyl-4-methyl-5H-1,3-thiazol-4-yl]-4-[(4S)-4-methyl-4-(4-methyl-1,3-thiazol-2-yl)-5H-1,3-thiazol-2-yl]-1,3-thiazole |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=N[C@](C)(CS1)C1=NC(=CS1)C1=N[C@@](C)(CS1)C1=NC(C)=CS1 |
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InChI Identifier | InChI=1S/C18H22N4S4/c1-10(2)13-21-18(5,8-25-13)16-20-12(7-24-16)14-22-17(4,9-26-14)15-19-11(3)6-23-15/h6-7,10H,8-9H2,1-5H3/t17-,18+/m0/s1 |
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InChI Key | BDZRADRTDBWWNO-ZWKOTPCHSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Thiazoles |
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Direct Parent | 2,4-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 2,4-disubstituted 1,3-thiazole
- Imidothiolactone
- Heteroaromatic compound
- Meta-thiazoline
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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