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Molecule
Epalrestat
CAS: 82159-09-9 · C15H13NO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82159-09-9
- Molecular Formula
- C15H13NO3S2
- Molecular Mass
- 319.41 g/mol
Identifiers
CAS Registry Number
82159-09-9
SMILES
CC(/C=C1SC(=S)N(CC(=O)O)C1=O)=Cc1ccccc1
InChI Key
CHNUOJQWGUIOLD-NFZZJPOKSA-N
InChI
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-
Names and Synonyms
- Epalrestat Synonym
- 3-Thiazolidineacetic acid, 5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-, (5Z)- Synonym
- 3-Thiazolidineacetic acid, 5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo-, (Z,E)- Synonym
- 3-Thiazolidineacetic acid, 5-[(2E)-2-methyl-3-phenyl-2-propenylidene]-4-oxo-2-thioxo-, (5Z)- Synonym
- (5Z)-5-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-3-thiazolidineacetic acid Synonym
- ONO 2235 Synonym
- Epalrestat Synonym
- Kinedak Synonym
- Sorbistat Synonym
- Eabeth Synonym
- 2-[(Z)-5-((E)-2-Methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.41 g/mol | CAS Common Chemistry |
| 319.407 g/mol | RDKit | |
| 319.393 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Epalrestat | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN1C(=S)SC(=CC(=CC=2C=CC=CC2)C)C1=O | CAS Common Chemistry |
| InChI | 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- | CAS Common Chemistry |
| InChI Key | InChIKey=CHNUOJQWGUIOLD-NFZZJPOKSA-N | CAS Common Chemistry |
| Melting Point | 210-217 °C | CAS Common Chemistry |
| Name | Epalrestat | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.61000000000001 Ų | RDKit |
| 57.61 Ų | RDKit | |
| LogP | 2.918700000000001 | RDKit |
| 2.9187 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 87.71380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 319.033685276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 319.41 g/mol. Edit any field — others recompute live.
