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Molecule
4-Thiazolidinecarboxylic Acid
CAS: 444-27-9 · C4H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 444-27-9
- Molecular Formula
- C4H7NO2S
- Molecular Mass
- 133.17 g/mol
Identifiers
CAS Registry Number
444-27-9
SMILES
O=C(O)C1CSCN1
InChI Key
DZLNHFMRPBPULJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
Names and Synonyms
- 4-Thiazolidinecarboxylic Acid Systematic Name
- 4-Thiazolidinecarboxylic acid Synonym
- Timonacic Synonym
- Hepalidine Synonym
- Heparegene Synonym
- γ-Thiaproline Synonym
- Thioproline Synonym
- Thiaproline Synonym
- Heparegen Synonym
- DL-4-Thiazolidinecarboxylic acid Synonym
- (±)-4-Thiazolidinecarboxylic acid Synonym
- DL-Thiaproline Synonym
- Norgamen Synonym
- ATC Synonym
- Detoxepa Synonym
- Tiazolidin Synonym
- NSC 25855 Synonym
- Norgamem Synonym
- 1,3-Thiazolidine-4-carboxylic acid Synonym
- 1,3-Thiazolane-4-carboxylic acid Synonym
- 1,3-Thiazolidin-3-ium-4-carboxylate Synonym
- T 4CA Synonym
- 4-Carboxythiazolidine Synonym
- Thiazolidinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.17 g/mol | CAS Common Chemistry |
| 133.17200000000003 g/mol | RDKit | |
| 133.172 g/mol | RDKit | |
| 133.165 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1NCSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DZLNHFMRPBPULJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196.5 °C | CAS Common Chemistry |
| Name | 4-Thiazolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.2664999999999999 | RDKit |
| -0.2665 | RDKit | |
| Molar Refractivity | 31.884499999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 133.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 133.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO2S.
