2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase ID: 747165
• Molecular Formular: C12H16N4OS2
• Molecular Mass: 296.41164
• Monoisotopic Mass: 296.07655315
• SMILES: n1c(scc1CC(=O)NCCc1nc[nH]c1)SCC
• Canonical SMILES: CCSc1nc(cs1)CC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H16N4OS2/c1-2-18-12-16-10(7-19-12)5-11(17)14-4-3-9-6-13-8-15-9/h6-8H,2-5H2,1H3,(H,13,15)(H,14,17)
• InChIKey: AMLZTSZSIYCSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77323836
• LogD (pH = 7.4): 1.5103284
• Log P: 1.5623555
• Molar Refractivity: 77.6955 cm^3
• Polarizability: 29.883688 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -1.91
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7