(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 234691
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: N1C(=O)S/C(=C/c2cc(c(cc2)OC)OC)/C1=O
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/SC(=O)NC1=O
• InChI: InChI=1S/C12H11NO4S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+
• InChIKey: ARJGUVIAPHIKLE-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• Synonyms: (5E)-5-(3,4-dimethoxybenzylidene)-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD00442438
• PubChem SID: 164290601
• PubChem CID: 1539583

CALCULATED PROPERTIES

• Acid pKa: 7.9026146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5329208
• LogD (pH = 7.4): 1.417466
• Log P: 1.5346165
• Molar Refractivity: 69.1474 cm^3
• Polarizability: 26.268711 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%