methyl 3-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-5-[(2E)-3-phenylprop-2-enamido]benzoate

• ChemBase ID: 690193
• Molecular Formular: C24H20N4O4S
• Molecular Mass: 460.505
• Monoisotopic Mass: 460.12052614
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)/C=C/c2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2nc3n(c2)ccs3)cc(c1)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C24H20N4O4S/c1-32-23(31)18-11-17(14-25-22(30)20-15-28-9-10-33-24(28)27-20)12-19(13-18)26-21(29)8-7-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,25,30)(H,26,29)/b8-7+
• InChIKey: VKVFLCAIMLZNFR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-5-[(2E)-3-phenylprop-2-enamido]benzoate
• IUPAC Traditional name: methyl 3-({imidazo[2,1-b][1,3]thiazol-6-ylformamido}methyl)-5-[(2E)-3-phenylprop-2-enamido]benzoate
• Synonyms: methyl 3-{[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]methyl}-5-{[(2E)-3-phenyl-2-propenoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7955675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5784783
• LogD (pH = 7.4): 3.5785093
• Log P: 3.5785098
• Molar Refractivity: 139.0326 cm^3
• Polarizability: 46.84628 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.66
• LOG S: -7.23
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7