EPR
Summary
| Name: | {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid |
| Synonyms: | Epalrestat |
| Formula: | C15 H13 N O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 319.399 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C |
| InChI | InChI | 1.03 | InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8? |
| InChIKey | InChI | 1.03 | CHNUOJQWGUIOLD-KEBJEMEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O |
| SMILES | CACTVS | 3.370 | CC(=Cc1ccccc1)C=C2SC(=S)N(CC(O)=O)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O |
