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

• ChemBase ID: 466955
• Molecular Formular: C13H16N2OS3
• Molecular Mass: 312.47394
• Monoisotopic Mass: 312.04247614
• SMILES: n1c(scc1CC(=O)NCCc1sccc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1cccs1
• InChI: InChI=1S/C13H16N2OS3/c1-2-17-13-15-10(9-19-13)8-12(16)14-6-5-11-4-3-7-18-11/h3-4,7,9H,2,5-6,8H2,1H3,(H,14,16)
• InChIKey: AFCFWPHYSIIEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5638664
• LogD (pH = 7.4): 3.5638833
• Log P: 3.5638835
• Molar Refractivity: 82.3188 cm^3
• Polarizability: 31.710808 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.46
• LOG S: -3.58
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7