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

• ChemBase ID: 36751
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: N1(C(=N/C(=C/c2c(OCC)cccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: CCOc1ccccc1/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C18H16N2O2S/c1-2-22-16-11-7-6-8-13(16)12-15-17(21)20(18(23)19-15)14-9-4-3-5-10-14/h3-12H,2H2,1H3,(H,19,23)/b15-12+
• InChIKey: QSPSENYWAQEIAB-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028007
• PubChem SID: 161000058
• PubChem CID: 25220405

CALCULATED PROPERTIES

• Acid pKa: 6.161905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.012563
• LogD (pH = 7.4): 3.1800802
• Log P: 4.0913925
• Molar Refractivity: 94.2623 cm^3
• Polarizability: 35.76012 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