2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 730476
• Molecular Formular: C11H15N5OS3
• Molecular Mass: 329.4647
• Monoisotopic Mass: 329.04387313
• SMILES: n1[nH]c(cn1)SCCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H15N5OS3/c1-2-18-11-14-8(7-20-11)5-9(17)12-3-4-19-10-6-13-16-15-10/h6-7H,2-5H2,1H3,(H,12,17)(H,13,15,16)
• InChIKey: XOBDVBDUCDEFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8170587
• LogD (pH = 7.4): 1.6011645
• Log P: 1.8207196
• Molar Refractivity: 84.2997 cm^3
• Polarizability: 32.102806 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.63
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8