Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:49:43 UTC |
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Update Date | 2022-03-07 02:53:21 UTC |
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HMDB ID | HMDB0032422 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate |
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Description | 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate. |
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Structure | CC(C)C(=O)OCCC1=C(C)SC=N1 InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3 |
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Synonyms | Value | Source |
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2-(4-Methyl-5-thiazolyl)ethyl isobutyric acid | Generator | 2-(5-Methylthiazol-4-yl)ethyl isobutyrate | HMDB | 2-(5-Methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoic acid | HMDB |
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Chemical Formula | C10H15NO2S |
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Average Molecular Weight | 213.297 |
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Monoisotopic Molecular Weight | 213.082349419 |
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IUPAC Name | 2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate |
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Traditional Name | 2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate |
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CAS Registry Number | 94021-42-8 |
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SMILES | CC(C)C(=O)OCCC1=C(C)SC=N1 |
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InChI Identifier | InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3 |
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InChI Key | KMEDDQQKAPHCLF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 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 | 4,5-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 4,5-disubstituted 1,3-thiazole
- Heteroaromatic compound
- Carboxylic acid ester
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9500000000-cbb24e06b26f629b556e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 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 - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Positive-QTOF | splash10-03di-4590000000-1523acfd71d8310dc836 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Positive-QTOF | splash10-00b9-8910000000-8590ecfec04cd516a61d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Positive-QTOF | splash10-006x-9100000000-119b1171140e9fe0679c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Negative-QTOF | splash10-03di-5390000000-b8590b8486d429da5a22 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Negative-QTOF | splash10-000i-9310000000-01f087859de49045a6fa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Negative-QTOF | splash10-000i-9000000000-c8b5670716fd7c155ad8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Negative-QTOF | splash10-03di-5590000000-205147147cdd91daba96 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Negative-QTOF | splash10-0a4l-9800000000-ed8af96d018e8b3d2f35 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Negative-QTOF | splash10-0a4i-9200000000-b21a5413ba6e45493d39 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Positive-QTOF | splash10-004i-1900000000-e929c94928e7873c099e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Positive-QTOF | splash10-004i-5900000000-f77183a21994a51d49b5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Positive-QTOF | splash10-004l-8900000000-aa3b6d9b5ea76ae62d4c | 2021-09-23 | Wishart Lab | View Spectrum |
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