2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

• ChemBase ID: 769022
• Molecular Formular: C11H14N4OS2
• Molecular Mass: 282.38506
• Monoisotopic Mass: 282.06090309
• SMILES: n1c(scc1CC(=O)NCc1ncc[nH]1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C11H14N4OS2/c1-2-17-11-15-8(7-18-11)5-10(16)14-6-9-12-3-4-13-9/h3-4,7H,2,5-6H2,1H3,(H,12,13)(H,14,16)
• InChIKey: SIHGVYVSXCCQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.32057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.68358874
• LogD (pH = 7.4): 1.291995
• Log P: 1.3170373
• Molar Refractivity: 72.8453 cm^3
• Polarizability: 28.051506 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -1.75
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6