2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-5-(difluoromethoxy)-1H-1,3-benzodiazole

• ChemBase ID: 798600
• Molecular Formular: C15H12ClF2N3O2S
• Molecular Mass: 371.7894864
• Monoisotopic Mass: 371.03068176
• SMILES: c12[nH]c(nc1cc(cc2)OC(F)F)SCc1nccc(c1OC)Cl
• Canonical SMILES: COc1c(nccc1Cl)CSc1nc2c([nH]1)ccc(c2)OC(F)F
• InChI: InChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21)
• InChIKey: SEHIARBDRGKABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-5-(difluoromethoxy)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-5-(difluoromethoxy)-1H-1,3-benzodiazole
• Synonyms: 5-(difluoromethoxy)-2(((4-chloro-3-methoxy-2-pyridinyl)methyl)-thio)-1h-benzimidazole

Database IDs

• CAS Number: 368890-20-4

CALCULATED PROPERTIES

• Acid pKa: 10.611477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.027786
• LogD (pH = 7.4): 4.0636563
• Log P: 4.06437
• Molar Refractivity: 87.0219 cm^3
• Polarizability: 34.67663 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%