N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 325247
• Molecular Formular: C16H19ClN2O2S2
• Molecular Mass: 370.91726
• Monoisotopic Mass: 370.05764754
• SMILES: n1c(scc1CC(=O)NC(Cc1ccc(Cl)cc1)CO)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(Cc1ccc(cc1)Cl)CO
• InChI: InChI=1S/C16H19ClN2O2S2/c1-2-22-16-19-14(10-23-16)8-15(21)18-13(9-20)7-11-3-5-12(17)6-4-11/h3-6,10,13,20H,2,7-9H2,1H3,(H,18,21)
• InChIKey: YFSDTCDTFOECJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamide
• Synonyms: N-[1-(4-chlorobenzyl)-2-hydroxyethyl]-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6246948
• LogD (pH = 7.4): 3.6247115
• Log P: 3.6247118
• Molar Refractivity: 96.0858 cm^3
• Polarizability: 37.39382 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.4
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 8