(5E)-3-benzoyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 231725
• Molecular Formular: C19H16N2O4S
• Molecular Mass: 368.40634
• Monoisotopic Mass: 368.083078
• SMILES: N1(C(=S)N/C(=C/c2c(cc(cc2)OC)OC)/C1=O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1/C=C\1/NC(=S)N(C1=O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H16N2O4S/c1-24-14-9-8-13(16(11-14)25-2)10-15-18(23)21(19(26)20-15)17(22)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,20,26)/b15-10+
• InChIKey: WKBRJSOQWXVUFM-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-3-benzoyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: (5E)-3-benzoyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
• Synonyms: 3-Benzoyl-5-(2,4-dimethoxy-benzylidene)-2-thioxo-imidazolidin-4-one

Database IDs

• MDL Number: MFCD03980939
• PubChem SID: 164287635
• PubChem CID: 5921028

CALCULATED PROPERTIES

• Acid pKa: 10.995716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0948112
• LogD (pH = 7.4): 3.0947037
• Log P: 3.0948126
• Molar Refractivity: 102.8812 cm^3
• Polarizability: 38.910423 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.479

Product Information

• Purity: 95%