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

• ChemBase ID: 228790
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)OCC)/C1=O)CC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CC(=O)O
• InChI: InChI=1S/C14H13NO4S2/c1-2-19-10-5-3-9(4-6-10)7-11-13(18)15(8-12(16)17)14(20)21-11/h3-7H,2,8H2,1H3,(H,16,17)/b11-7-
• InChIKey: FDOAJULQLDZKDQ-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02066943
• PubChem SID: 164284700
• PubChem CID: 1201163

CALCULATED PROPERTIES

• Acid pKa: 3.5388827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6863615
• LogD (pH = 7.4): -0.72278005
• Log P: 2.6406245
• Molar Refractivity: 86.405 cm^3
• Polarizability: 33.118385 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%