Epalrestat

C15H13NO3S2CAS 82159-09-9319.39 g/mol

Open in Covalent MOL file
SSNOHOO
AlkeneAmideCarboxylic acidLactamSulfide

Properties

Molecular formula
C15H13NO3S2
Molar mass
319.39 g/mol
Exact mass
319.0337 Da
Melting point
210–217 °C
logP
2.92Crippen estimate
Polar surface area
57.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
82159-09-9
SMILES
CC(/C=C1SC(=S)N(CC(=O)O)C1=O)=Cc1ccccc1
InChIKey
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-

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 3-Thiazolidineacetic acid, 5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-, (5Z)-
  • 3-Thiazolidineacetic acid, 5-(2-methyl-3-phenyl-2-propenylidene)-4-oxo-2-thioxo-, (Z,E)-
  • 3-Thiazolidineacetic acid, 5-[(2E)-2-methyl-3-phenyl-2-propenylidene]-4-oxo-2-thioxo-, (5Z)-
  • (5Z)-5-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]-4-oxo-2-thioxo-3-thiazolidineacetic acid
  • ONO 2235
  • Kinedak
  • Sorbistat
  • Eabeth
  • 2-[(Z)-5-((E)-2-Methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid

Work with Epalrestat

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(5-(((5Z)-3-Benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid344897-95-638 % similar N-Phthaloylglycine4702-13-038 % similar 3-(Carboxymethyl)rhodanine5718-83-236 % similar α-Methylcinnamaldehyde101-39-335 % similar N-Phenyliminodiacetic acid1137-73-134 % similar α-Methylcinnamic acid1199-77-533 % similar N-Benzylaminodiacetic acid3987-53-933 % similar N-Methyl-N-[(phenylmethoxy)carbonyl]glycine39608-31-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia