(4E)-4-[(2-chloropyridin-3-yl)methylidene]-1-phenyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 36786
• Molecular Formular: C15H10ClN3OS
• Molecular Mass: 315.7774
• Monoisotopic Mass: 315.02331064
• SMILES: N1(C(=N/C(=C/c2c(nccc2)Cl)/C1=O)S)c1ccccc1
• Canonical SMILES: SC1=N/C(=C/c2cccnc2Cl)/C(=O)N1c1ccccc1
• InChI: InChI=1S/C15H10ClN3OS/c16-13-10(5-4-8-17-13)9-12-14(20)19(15(21)18-12)11-6-2-1-3-7-11/h1-9H,(H,18,21)/b12-9+
• InChIKey: KBLQJTJQZADAIZ-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028039
• PubChem SID: 161000093
• PubChem CID: 25220420

CALCULATED PROPERTIES

• Acid pKa: 5.8369417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3485055
• LogD (pH = 7.4): 2.4840226
• Log P: 3.4988053
• Molar Refractivity: 86.7597 cm^3
• Polarizability: 32.441227 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