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

• ChemBase ID: 228787
• Molecular Formular: C15H15NO3S2
• Molecular Mass: 321.4145
• Monoisotopic Mass: 321.04933535
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)CC)/C1=O)CCC(=O)O
• Canonical SMILES: CCc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCC(=O)O
• InChI: InChI=1S/C15H15NO3S2/c1-2-10-3-5-11(6-4-10)9-12-14(19)16(15(20)21-12)8-7-13(17)18/h3-6,9H,2,7-8H2,1H3,(H,17,18)/b12-9-
• InChIKey: KHTIVCAWHJDRIE-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02165881
• PubChem SID: 164284697
• PubChem CID: 1201255

CALCULATED PROPERTIES

• Acid pKa: 4.11493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2369885
• LogD (pH = 7.4): 0.54699624
• Log P: 3.6364908
• Molar Refractivity: 89.5348 cm^3
• Polarizability: 34.189457 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%