(4E)-4-[(4-ethoxyphenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36752
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: N1(C(=N/C(=C/c2ccc(cc2)OCC)/C1=O)S)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C18H16N2O2S/c1-2-22-15-10-8-13(9-11-15)12-16-17(21)20(18(23)19-16)14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H,19,23)/b16-12+
• InChIKey: VYIZUXQHUUDOPX-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-ethoxyphenyl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-5-(4-Ethoxybenzylidene)-2-mercapto-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028008
• PubChem SID: 161000059
• PubChem CID: 19545923

CALCULATED PROPERTIES

• Acid pKa: 6.062686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9947867
• LogD (pH = 7.4): 3.143526
• Log P: 4.0913925
• Molar Refractivity: 94.2623 cm^3
• Polarizability: 35.75781 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false