4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

• ChemBase ID: 228810
• Molecular Formular: C14H12FNO3S2
• Molecular Mass: 325.3783832
• Monoisotopic Mass: 325.02426347
• SMILES: N1(C(=S)S/C(=C\c2ccc(F)cc2)/C1=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=S)S/C(=C\c2ccc(cc2)F)/C1=O
• InChI: InChI=1S/C14H12FNO3S2/c15-10-5-3-9(4-6-10)8-11-13(19)16(14(20)21-11)7-1-2-12(17)18/h3-6,8H,1-2,7H2,(H,17,18)/b11-8-
• InChIKey: IZMJTWCXUUYGLB-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• IUPAC Traditional name: 4-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• Synonyms: 4-[5-(4-Fluoro-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-butyric acid

Database IDs

• MDL Number: MFCD01911188
• PubChem SID: 164284720
• PubChem CID: 1201223

CALCULATED PROPERTIES

• Acid pKa: 4.044977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6435136
• LogD (pH = 7.4): -0.022842534
• Log P: 3.1098638
• Molar Refractivity: 84.864 cm^3
• Polarizability: 32.123444 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%