methyl (5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidine-3-carboxylate

• ChemBase ID: 54827
• Molecular Formular: C12H8ClNO4S
• Molecular Mass: 297.71422
• Monoisotopic Mass: 296.98625642
• SMILES: S1C(=O)N(C(=O)/C/1=C/c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)N1C(=O)S/C(=C\c2ccc(cc2)Cl)/C1=O
• InChI: InChI=1S/C12H8ClNO4S/c1-18-11(16)14-10(15)9(19-12(14)17)6-7-2-4-8(13)5-3-7/h2-6H,1H3/b9-6-
• InChIKey: NHCQXGMKPONWTA-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
• IUPAC Traditional name: methyl (5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
• Synonyms: Methyl 5-(4-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidine-3-carboxylate

Database IDs

• MDL Number: MFCD18800415
• PubChem SID: 162059590
• PubChem CID: 10063240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.061903
• LogD (pH = 7.4): 3.061903
• Log P: 3.061903
• Molar Refractivity: 72.2153 cm^3
• Polarizability: 27.621172 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false