(4E)-4-[(6-methylpyridin-2-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36785
• Molecular Formular: C16H13N3OS
• Molecular Mass: 295.35892
• Monoisotopic Mass: 295.07793305
• SMILES: N1(C(=N/C(=C/c2nc(ccc2)C)/C1=O)S)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
• InChI: InChI=1S/C16H13N3OS/c1-11-6-5-7-12(17-11)10-14-15(20)19(16(21)18-14)13-8-3-2-4-9-13/h2-10H,1H3,(H,18,21)/b14-10+
• InChIKey: NDOUIFWBSLITCV-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(6-methylpyridin-2-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5E)-5-[(6-methylpyridin-2-yl)methylidene]-3-phenyl-2-sulfanylimidazol-4-one
• Synonyms: (5E)-2-Mercapto-5-[(6-methylpyridin-2-yl)-methylene]-3-phenyl-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD12028038
• PubChem SID: 161000092
• PubChem CID: 25220419

CALCULATED PROPERTIES

• Acid pKa: 6.1093574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9450064
• LogD (pH = 7.4): 2.107497
• Log P: 3.0396147
• Molar Refractivity: 85.038 cm^3
• Polarizability: 32.26828 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