N-[(6-chloropyridin-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 742850
• Molecular Formular: C13H14ClN3OS2
• Molecular Mass: 327.85276
• Monoisotopic Mass: 327.02668176
• SMILES: n1c(scc1CC(=O)NCc1cnc(Cl)cc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C13H14ClN3OS2/c1-2-19-13-17-10(8-20-13)5-12(18)16-7-9-3-4-11(14)15-6-9/h3-4,6,8H,2,5,7H2,1H3,(H,16,18)
• InChIKey: ZVJDMKJLAKODNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.802722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9688644
• LogD (pH = 7.4): 2.96889
• Log P: 2.9688904
• Molar Refractivity: 84.2727 cm^3
• Polarizability: 32.269817 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.34
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6