2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(2-methylbut-3-yn-2-yl)acetamide

• ChemBase ID: 472371
• Molecular Formular: C12H16N2OS2
• Molecular Mass: 268.39824
• Monoisotopic Mass: 268.07040514
• SMILES: n1c(scc1CC(=O)NC(C#C)(C)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(C#C)(C)C
• InChI: InChI=1S/C12H16N2OS2/c1-5-12(3,4)14-10(15)7-9-8-17-11(13-9)16-6-2/h1,8H,6-7H2,2-4H3,(H,14,15)
• InChIKey: WRBOEAIYJAOEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(2-methylbut-3-yn-2-yl)acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(2-methylbut-3-yn-2-yl)acetamide
• Synonyms: N-(1,1-dimethylprop-2-yn-1-yl)-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5630853
• LogD (pH = 7.4): 2.5630932
• Log P: 2.5631025
• Molar Refractivity: 72.5881 cm^3
• Polarizability: 27.877104 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.02
• LOG S: -2.89
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6