3-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

• ChemBase ID: 113226
• Molecular Formular: C17H11NO3S2
• Molecular Mass: 341.40414
• Monoisotopic Mass: 341.01803522
• SMILES: N1(C(=S)S/C(=C\c2ccccc2)/C1=O)c1cc(C(=O)O)ccc1
• Canonical SMILES: S=C1S/C(=C\c2ccccc2)/C(=O)N1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H11NO3S2/c19-15-14(9-11-5-2-1-3-6-11)23-17(22)18(15)13-8-4-7-12(10-13)16(20)21/h1-10H,(H,20,21)/b14-9-
• InChIKey: ZXNFVGYFPHSNJJ-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• Synonyms: 3-{4-Oxo-5-[1-phenyl-meth-(Z)-ylidene]-2-thioxo-thiazolidin-3-yl}-benzoic acid

Database IDs

• MDL Number: MFCD01162138
• PubChem SID: 162098903
• PubChem CID: 1201219

CALCULATED PROPERTIES

• Acid pKa: 3.896725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6701937
• LogD (pH = 7.4): 1.0637658
• Log P: 4.279046
• Molar Refractivity: 96.1424 cm^3
• Polarizability: 36.458942 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.934

Product Information

• Purity: 95+%