2-(Cyclohexylimino)-4-oxo-3-(m-tolyl)-5-thiazolidineacetic acid

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Basic information

CAS: 39964-55-1
Standard SMILES: Cc1cccc(N2C(=O)C(CC(=O)O)SC2=NC2CCCCC2)c1
InChIKey: SJQNILHJLGRNRO-UHFFFAOYSA-N
Molecular formula: C18H22N2O3S
Average molar mass: 346.4 g/mol
Monoisotopic mass: 346.13511374

Names & identifiers

Preferred name: 2-(Cyclohexylimino)-4-oxo-3-(m-tolyl)-5-thiazolidineacetic acid
IUPAC: 2-[2-cyclohexylimino-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

Names & synonyms

BRN 057623339964-55-12-(Cyclohexylimino)-4-oxo-3-(m-tolyl)-5-thiazolidineacetic acid5-Thiazolidineacetic acid, 2-(cyclohexylimino)-3-(3-methylphenyl)-4-oxo-5-Thiazolidineacetic acid, 2-(cyclohexylimino)-4-oxo-3-(m-tolyl)-

Database identifiers

CAS: 39964-55-1
PubChem CID: 217972

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 95.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 24
Formal charge: 0
Complexity: 516

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