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

• ChemBase ID: 547133
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: n12c(C(=O)NC(CC(=O)OC)C(=O)OC)csc1nc(c2)c1ccccc1
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC(=O)c1csc2n1cc(n2)c1ccccc1
• InChI: InChI=1S/C18H17N3O5S/c1-25-15(22)8-12(17(24)26-2)19-16(23)14-10-27-18-20-13(9-21(14)18)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,19,23)
• InChIKey: HQYAJLOWZRGARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.039579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5157517
• LogD (pH = 7.4): 1.5173472
• Log P: 1.5173677
• Molar Refractivity: 108.2813 cm^3
• Polarizability: 38.40997 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: 2.92
• LOG S: -5.1
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 6