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

• ChemBase ID: 523512
• Molecular Formular: C15H12ClN3O3S
• Molecular Mass: 349.79208
• Monoisotopic Mass: 349.02878994
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClN3O3S/c1-22-13(20)6-17-14(21)12-8-23-15-18-11(7-19(12)15)9-2-4-10(16)5-3-9/h2-5,7-8H,6H2,1H3,(H,17,21)
• InChIKey: IOANCEILEIOKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0469449
• LogD (pH = 7.4): 2.0485456
• Log P: 2.0485659
• Molar Refractivity: 97.7877 cm^3
• Polarizability: 33.98673 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -5.49
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4