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

• ChemBase ID: 228817
• Molecular Formular: C15H15NO3S2
• Molecular Mass: 321.4145
• Monoisotopic Mass: 321.04933535
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)C)/C1=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=S)S/C(=C\c2ccc(cc2)C)/C1=O
• InChI: InChI=1S/C15H15NO3S2/c1-10-4-6-11(7-5-10)9-12-14(19)16(15(20)21-12)8-2-3-13(17)18/h4-7,9H,2-3,8H2,1H3,(H,17,18)/b12-9-
• InChIKey: JRISRDBHOMHYBY-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01080824
• PubChem SID: 164284727
• PubChem CID: 1201175

CALCULATED PROPERTIES

• Acid pKa: 4.1032724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.069963
• LogD (pH = 7.4): 0.38370407
• Log P: 3.4805832
• Molar Refractivity: 89.6888 cm^3
• Polarizability: 34.19025 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%