(4E)-1-phenyl-4-(pyridin-3-ylmethylidene)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36760
• Molecular Formular: C15H11N3OS
• Molecular Mass: 281.33234
• Monoisotopic Mass: 281.06228299
• SMILES: N1(C(=N/C(=C/c2cnccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2cccnc2)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C15H11N3OS/c19-14-13(9-11-5-4-8-16-10-11)17-15(20)18(14)12-6-2-1-3-7-12/h1-10H,(H,17,20)/b13-9+
• InChIKey: ZBLKGKCJHRJOTA-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-1-phenyl-4-(pyridin-3-ylmethylidene)-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-3-phenyl-5-(pyridin-3-ylmethylidene)-2-sulfanylimidazol-4-one
• Synonyms: (5E)-2-Mercapto-3-phenyl-5-(pyridin-3-ylmethylene) -3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028014
• PubChem SID: 161000067
• PubChem CID: 1936515

CALCULATED PROPERTIES

• Acid pKa: 6.057426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.564145
• LogD (pH = 7.4): 1.723001
• Log P: 2.6745834
• Molar Refractivity: 80.8936 cm^3
• Polarizability: 30.499744 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false