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

• ChemBase ID: 228806
• Molecular Formular: C15H15NO5S2
• Molecular Mass: 353.4133
• Monoisotopic Mass: 353.03916459
• SMILES: N1(C(=S)S/C(=C\c2cc(c(cc2)OC)OC)/C1=O)CCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\SC(=S)N(C1=O)CCC(=O)O
• InChI: InChI=1S/C15H15NO5S2/c1-20-10-4-3-9(7-11(10)21-2)8-12-14(19)16(15(22)23-12)6-5-13(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)/b12-8-
• InChIKey: IBDHCVUFAXGTLT-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7025-25-4
• MDL Number: MFCD00588894
• PubChem SID: 164284716
• PubChem CID: 1947600

CALCULATED PROPERTIES

• Acid pKa: 3.8899353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7477604
• LogD (pH = 7.4): -0.8556038
• Log P: 2.3631582
• Molar Refractivity: 92.819 cm^3
• Polarizability: 35.656746 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%