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

• ChemBase ID: 357868
• Molecular Formular: C14H18N2OS3
• Molecular Mass: 326.50052
• Monoisotopic Mass: 326.05812621
• SMILES: n1c(scc1CC(=O)NCCc1c(ccs1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1sccc1C
• InChI: InChI=1S/C14H18N2OS3/c1-3-18-14-16-11(9-20-14)8-13(17)15-6-4-12-10(2)5-7-19-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,15,17)
• InChIKey: MXDGRAARGUQIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0772877
• LogD (pH = 7.4): 4.077305
• Log P: 4.077305
• Molar Refractivity: 87.36 cm^3
• Polarizability: 33.463642 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: 2.91
• LOG S: -4.06
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7