Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:37:17 UTC |
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Update Date | 2023-02-21 17:27:38 UTC |
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HMDB ID | HMDB0040080 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Ethyl-4-methyl-2-propylthiazole |
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Description | 5-Ethyl-4-methyl-2-propylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. Based on a literature review very few articles have been published on 5-Ethyl-4-methyl-2-propylthiazole. |
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Structure | InChI=1S/C9H15NS/c1-4-6-9-10-7(3)8(5-2)11-9/h4-6H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C9H15NS |
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Average Molecular Weight | 169.287 |
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Monoisotopic Molecular Weight | 169.092520175 |
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IUPAC Name | 5-ethyl-4-methyl-2-propyl-1,3-thiazole |
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Traditional Name | 5-ethyl-4-methyl-2-propyl-1,3-thiazole |
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CAS Registry Number | Not Available |
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SMILES | CCCC1=NC(C)=C(CC)S1 |
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InChI Identifier | InChI=1S/C9H15NS/c1-4-6-9-10-7(3)8(5-2)11-9/h4-6H2,1-3H3 |
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InChI Key | UFXPDSABYOPQLE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
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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 | 2,4,5-trisubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 2,4,5-trisubstituted 1,3-thiazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen 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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f96-4900000000-e465912bdaa6513295dd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 10V, Positive-QTOF | splash10-00di-0900000000-097a5228673b9106ee65 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 20V, Positive-QTOF | splash10-00di-0900000000-fd1db592d5fe96b8ec78 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 40V, Positive-QTOF | splash10-052f-9100000000-854c9578d735e2ef1996 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 10V, Negative-QTOF | splash10-014i-1900000000-0b569502b48b04416882 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 20V, Negative-QTOF | splash10-014i-1900000000-b8ec540a20b89378e3e3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 40V, Negative-QTOF | splash10-001i-9000000000-5829ac0fb23f53151a07 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 10V, Negative-QTOF | splash10-014i-0900000000-18e4b85179f093702362 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 20V, Negative-QTOF | splash10-014i-1900000000-30f5c03ad2eb314d4074 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 40V, Negative-QTOF | splash10-00rl-9700000000-c33d8f6544b4b6c5a740 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 10V, Positive-QTOF | splash10-00di-0900000000-2779a68d69bb36293273 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 20V, Positive-QTOF | splash10-00fu-1900000000-10ce9549a809542240bb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Ethyl-4-methyl-2-propylthiazole 40V, Positive-QTOF | splash10-0006-9500000000-a606aa7ecc38452ef60e | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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