methyl 3-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate

• ChemBase ID: 549706
• Molecular Formular: C20H17N5O4S2
• Molecular Mass: 455.51008
• Monoisotopic Mass: 455.07219605
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cc2ncsc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nc3n(c2)ccs3)cc(c1)NC(=O)Cc1ncsc1
• InChI: InChI=1S/C20H17N5O4S2/c1-29-19(28)13-4-12(5-14(6-13)23-17(26)7-15-10-30-11-22-15)8-21-18(27)16-9-25-2-3-31-20(25)24-16/h2-6,9-11H,7-8H2,1H3,(H,21,27)(H,23,26)
• InChIKey: FLNMVLZBLZOJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-5-[2-(1,3-thiazol-4-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]methyl}-5-[(1,3-thiazol-4-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0978293
• LogD (pH = 7.4): 2.0980575
• Log P: 2.0980608
• Molar Refractivity: 128.1747 cm^3
• Polarizability: 43.082153 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.04
• LOG S: -6.37
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 7