6-(2-chlorophenyl)-N-[2-(methylsulfanyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 349620
• Molecular Formular: C15H14ClN3OS2
• Molecular Mass: 351.87416
• Monoisotopic Mass: 351.02668176
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C15H14ClN3OS2/c1-21-7-6-17-14(20)13-9-22-15-18-12(8-19(13)15)10-4-2-3-5-11(10)16/h2-5,8-9H,6-7H2,1H3,(H,17,20)
• InChIKey: GWRKJRGELCAHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-N-[2-(methylsulfanyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-chlorophenyl)-N-[2-(methylsulfanyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-chlorophenyl)-N-[2-(methylthio)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2156303
• LogD (pH = 7.4): 3.2170398
• Log P: 3.2170577
• Molar Refractivity: 104.0599 cm^3
• Polarizability: 36.236267 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -5.96
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 4