Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:36:10 UTC |
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Update Date | 2021-09-26 22:55:46 UTC |
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HMDB ID | HMDB0246586 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Thiazolidinone |
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Description | 4-thiazolidinone belongs to the class of organic compounds known as thiazolidines. These are heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review a significant number of articles have been published on 4-thiazolidinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-thiazolidinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Thiazolidinone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C3H5NOS/c5-3-1-6-2-4-3/h1-2H2,(H,4,5) |
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Synonyms | Not Available |
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Chemical Formula | C3H5NOS |
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Average Molecular Weight | 103.14 |
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Monoisotopic Molecular Weight | 103.009184959 |
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IUPAC Name | 1,3-thiazolidin-4-one |
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Traditional Name | 1,3-thiazolidin-4-one |
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CAS Registry Number | Not Available |
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SMILES | O=C1CSCN1 |
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InChI Identifier | InChI=1S/C3H5NOS/c5-3-1-6-2-4-3/h1-2H2,(H,4,5) |
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InChI Key | NOLHRFLIXVQPSZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiazolidines. These are heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Thiazolidines |
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Direct Parent | Thiazolidines |
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Alternative Parents | |
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Substituents | - Thiazolidine
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Thioether
- Hemithioaminal
- Dialkylthioether
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Thiazolidinone,1TMS,isomer #1 | C[Si](C)(C)N1CSCC1=O | 1369.3 | Semi standard non polar | 33892256 | 4-Thiazolidinone,1TMS,isomer #1 | C[Si](C)(C)N1CSCC1=O | 1309.6 | Standard non polar | 33892256 | 4-Thiazolidinone,1TMS,isomer #1 | C[Si](C)(C)N1CSCC1=O | 1877.0 | Standard polar | 33892256 | 4-Thiazolidinone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CSCC1=O | 1572.0 | Semi standard non polar | 33892256 | 4-Thiazolidinone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CSCC1=O | 1572.4 | Standard non polar | 33892256 | 4-Thiazolidinone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CSCC1=O | 2052.5 | Standard polar | 33892256 |
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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 - 4-Thiazolidinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kdl-9100000000-be42daef455f0631ebd7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Thiazolidinone 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 - 4-Thiazolidinone 10V, Positive-QTOF | splash10-0udi-0900000000-cf19b74c57aa68bacc95 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Thiazolidinone 20V, Positive-QTOF | splash10-0udi-5900000000-f7b25281bc026a702239 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Thiazolidinone 40V, Positive-QTOF | splash10-0002-9000000000-9032c56e077f57a4f5e7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Thiazolidinone 10V, Negative-QTOF | splash10-001i-9100000000-05c16d76b3816a8f2b86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Thiazolidinone 20V, Negative-QTOF | splash10-001i-9000000000-491592038f60bad42161 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Thiazolidinone 40V, Negative-QTOF | splash10-001j-9000000000-2b6137f492279e26d834 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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