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

• ChemBase ID: 36779
• Molecular Formular: C15H11N3OS
• Molecular Mass: 281.33234
• Monoisotopic Mass: 281.06228299
• SMILES: N1(C(=N/C(=C/c2ncccc2)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2ccccn2)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C15H11N3OS/c19-14-13(10-11-6-4-5-9-16-11)17-15(20)18(14)12-7-2-1-3-8-12/h1-10H,(H,17,20)/b13-10+
• InChIKey: KTXQXTKOZNQPKN-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028032
• PubChem SID: 161000086
• PubChem CID: 9970955

CALCULATED PROPERTIES

• Acid pKa: 6.06189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8101635
• LogD (pH = 7.4): 1.9599197
• Log P: 2.9082444
• Molar Refractivity: 80.4465 cm^3
• Polarizability: 30.50252 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