2-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 385623
• Molecular Formular: C13H12N4O3S2
• Molecular Mass: 336.38938
• Monoisotopic Mass: 336.03508226
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1nc(c(s1)C(=O)O)C
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H12N4O3S2/c1-7-10(12(19)20)22-9(15-7)2-3-14-11(18)8-6-17-4-5-21-13(17)16-8/h4-6H,2-3H2,1H3,(H,14,18)(H,19,20)
• InChIKey: FCFBVYNCLMDNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-{2-[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.053545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5572016
• LogD (pH = 7.4): -2.601312
• Log P: 0.7291845
• Molar Refractivity: 92.5947 cm^3
• Polarizability: 30.216986 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -3.92
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 5