N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 821680
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: c1(nc(sc1)C)C(=O)NCC(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(CNC(=O)c1csc(n1)C)O
• InChI: InChI=1S/C13H13ClN2O2S/c1-8-16-11(7-19-8)13(18)15-6-12(17)9-2-4-10(14)5-3-9/h2-5,7,12,17H,6H2,1H3,(H,15,18)
• InChIKey: LWUHFFAOLXSMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9134499
• LogD (pH = 7.4): 1.9134527
• Log P: 1.9134529
• Molar Refractivity: 74.6901 cm^3
• Polarizability: 28.547215 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -2.65
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4