4-{[(4Z)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid

• ChemBase ID: 233454
• Molecular Formular: C18H14N2O3S
• Molecular Mass: 338.38036
• Monoisotopic Mass: 338.07251332
• SMILES: N1(C(=S)N/C(=C\c2ccc(C(=O)O)cc2)/C1=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=S)N/C(=C\c2ccc(cc2)C(=O)O)/C1=O
• InChI: InChI=1S/C18H14N2O3S/c1-11-2-8-14(9-3-11)20-16(21)15(19-18(20)24)10-12-4-6-13(7-5-12)17(22)23/h2-10H,1H3,(H,19,24)(H,22,23)/b15-10-
• InChIKey: OWHXDNVZQVNGLA-GDNBJRDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4Z)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4Z)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
• Synonyms: 4-{[1-(4-methylphenyl)-5-oxo-2-thioxoimidazolidin-4-ylidene]methyl}benzoic acid

Database IDs

• MDL Number: MFCD03961606
• PubChem SID: 164289364
• PubChem CID: 5918645

CALCULATED PROPERTIES

• Acid pKa: 4.061516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1694293
• LogD (pH = 7.4): 0.49704388
• Log P: 3.620011
• Molar Refractivity: 96.6901 cm^3
• Polarizability: 36.24967 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.142

Product Information

• Purity: 95%