(5-Benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

HCID 2769989

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Basic information

CAS: 82159-06-6
Standard SMILES: O=C(O)CN1C(=O)C(=Cc2ccccc2)SC1=S
InChIKey: CMANXDDFFAZWJR-UHFFFAOYSA-N
Molecular formula: C12H9NO3S2
Average molar mass: 279.3 g/mol
Monoisotopic mass: 279.00238515

Names & identifiers

Preferred name: (5-Benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
IUPAC: 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
English name: (5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-acetic acid
Molecular formula: C12H9NO3S2
Molecular weight: 279.33

Names & synonyms

(5-Benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acidEpalrestat Impurity 12-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acidCBDivE_015308IFLab1_001465SCHEMBL10491496DTXSID80377863CMANXDDFFAZWJR-UHFFFAOYSA-NBWB944573-Carboxymethyl-5-BenzylidenerhodanineAKOS0302403112-(5-benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)acetic acid

Show more names

Furopelargon AEpalrestat Impurity 21Epalrestat Impurity 324-Oxo-5-(phenylmethylene)-2-thioxo-3-thiazolidineacetic acid3-Thiazolidineacetic acid, 4-oxo-5-(phenylmethylene)-2-thioxo-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid(SALTDATA: FREE)

Database identifiers

CAS: 82159-06-6
PubChem CID: 2769989
DTXSID: DTXSID80377863

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 115 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 414

Physicochemical properties

Melting point: 240 °C · 240 °C
Boiling point: 482 · 482.0±55.0 °C(Predicted)
Density: 1.54 · 1.54±0.1 g/cm3(Predicted)
pka: 3.37 · 3.37±0.10(Predicted)

Chemistry & industry

Applications

Uses[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid (cas# 82159-06-6) is a useful research chemical. It is used in thioxothiazolidine inhibitors of flavivirus capping enzymes for antiviral use.