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

• ChemBase ID: 555417
• Molecular Formular: C13H17N3OS3
• Molecular Mass: 327.48858
• Monoisotopic Mass: 327.05337518
• SMILES: C(=O)(N(C(c1nccs1)C)C)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C13H17N3OS3/c1-4-18-13-15-10(8-20-13)7-11(17)16(3)9(2)12-14-5-6-19-12/h5-6,8-9H,4,7H2,1-3H3
• InChIKey: OLSSEAOCJYEKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8865561
• LogD (pH = 7.4): 2.886738
• Log P: 2.8867404
• Molar Refractivity: 84.4895 cm^3
• Polarizability: 32.700066 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.33
• LOG S: -2.73
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6