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

• ChemBase ID: 232152
• Molecular Formular: C17H11FN2O3S
• Molecular Mass: 342.3442432
• Monoisotopic Mass: 342.04744144
• SMILES: N1(C(=S)N/C(=C/c2ccc(C(=O)O)cc2)/C1=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C(=S)N/C(=C/c2ccc(cc2)C(=O)O)/C1=O
• InChI: InChI=1S/C17H11FN2O3S/c18-12-5-7-13(8-6-12)20-15(21)14(19-17(20)24)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,19,24)(H,22,23)/b14-9+
• InChIKey: JXKGAPJLRGRWDS-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4E)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4E)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid
• Synonyms: 4-[1-(4-Fluoro-phenyl)-5-oxo-2-thioxo-imidazolidin-4-ylidenemethyl]-benzoic acid

Database IDs

• MDL Number: MFCD03989640
• PubChem SID: 164288062
• PubChem CID: 6363412

CALCULATED PROPERTIES

• Acid pKa: 4.0615153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7987099
• LogD (pH = 7.4): 0.12632442
• Log P: 3.2492917
• Molar Refractivity: 91.8653 cm^3
• Polarizability: 34.16877 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%