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

• ChemBase ID: 228798
• Molecular Formular: C14H13NO5S2
• Molecular Mass: 339.38672
• Monoisotopic Mass: 339.02351452
• SMILES: N1(C(=S)S/C(=C\c2cc(c(cc2)OC)OC)/C1=O)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\SC(=S)N(C1=O)CC(=O)O
• InChI: InChI=1S/C14H13NO5S2/c1-19-9-4-3-8(5-10(9)20-2)6-11-13(18)15(7-12(16)17)14(21)22-11/h3-6H,7H2,1-2H3,(H,16,17)/b11-6-
• InChIKey: YRODMNNSVWBMBR-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00590488
• PubChem SID: 164284708
• PubChem CID: 1201133

CALCULATED PROPERTIES

• Acid pKa: 3.255817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09855369
• LogD (pH = 7.4): -1.3089452
• Log P: 2.1261454
• Molar Refractivity: 88.1196 cm^3
• Polarizability: 33.823666 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%