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

• ChemBase ID: 228792
• Molecular Formular: C16H17NO4S2
• Molecular Mass: 351.44048
• Monoisotopic Mass: 351.05990003
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)OCC)/C1=O)CCCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C16H17NO4S2/c1-2-21-12-7-5-11(6-8-12)10-13-15(20)17(16(22)23-13)9-3-4-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,18,19)/b13-10-
• InChIKey: BKZFZSRSNMYIDX-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02330959
• PubChem SID: 164284702
• PubChem CID: 1347429

CALCULATED PROPERTIES

• Acid pKa: 4.0736203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7273573
• LogD (pH = 7.4): 0.05096457
• Log P: 3.1662986
• Molar Refractivity: 95.8594 cm^3
• Polarizability: 36.792595 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%