methyl 4-{[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate

• ChemBase ID: 322365
• Molecular Formular: C17H16ClN3O3S
• Molecular Mass: 377.84524
• Monoisotopic Mass: 377.06009007
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN3O3S/c1-24-15(22)7-4-8-19-16(23)14-10-25-17-20-13(9-21(14)17)11-5-2-3-6-12(11)18/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,19,23)
• InChIKey: JSCHVKRXYBMFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
• IUPAC Traditional name: methyl 4-{[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}butanoate
• Synonyms: methyl 4-({[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5728111
• LogD (pH = 7.4): 2.5742218
• Log P: 2.57424
• Molar Refractivity: 107.2421 cm^3
• Polarizability: 37.662884 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.76
• LOG S: -6.0
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6