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

• ChemBase ID: 228788
• Molecular Formular: C16H17NO3S2
• Molecular Mass: 335.44108
• Monoisotopic Mass: 335.06498541
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)CC)/C1=O)CCCC(=O)O
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCCC(=O)O
• InChI: InChI=1S/C16H17NO3S2/c1-2-11-5-7-12(8-6-11)10-13-15(20)17(16(21)22-13)9-3-4-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,18,19)/b13-10-
• InChIKey: VLLOARWETXZASK-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02328649
• PubChem SID: 164284698
• PubChem CID: 1201338

CALCULATED PROPERTIES

• Acid pKa: 4.100944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5123103
• LogD (pH = 7.4): 0.8268066
• Log P: 3.9251518
• Molar Refractivity: 94.2898 cm^3
• Polarizability: 36.02989 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%