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

• ChemBase ID: 513395
• Molecular Formular: C18H16ClN3O5S
• Molecular Mass: 421.85474
• Monoisotopic Mass: 421.04991931
• SMILES: n12c(C(=O)NC(CC(=O)OC)C(=O)OC)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)C(NC(=O)c1csc2n1cc(n2)c1ccccc1Cl)CC(=O)OC
• InChI: InChI=1S/C18H16ClN3O5S/c1-26-15(23)7-12(17(25)27-2)20-16(24)14-9-28-18-21-13(8-22(14)18)10-5-3-4-6-11(10)19/h3-6,8-9,12H,7H2,1-2H3,(H,20,24)
• InChIKey: LZHIRBNQTMAWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.120001
• LogD (pH = 7.4): 2.1213946
• Log P: 2.1214123
• Molar Refractivity: 113.0861 cm^3
• Polarizability: 40.34785 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.38
• LOG S: -5.63
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 6