2-[1-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazol-4-yl]benzoic acid

• ChemBase ID: 784852
• Molecular Formular: C16H13N5O2S
• Molecular Mass: 339.37172
• Monoisotopic Mass: 339.07899568
• SMILES: c1(nc2n(c1)ccs2)C(n1nnc(c1)c1c(C(=O)O)cccc1)C
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)C(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C16H13N5O2S/c1-10(13-8-20-6-7-24-16(20)17-13)21-9-14(18-19-21)11-4-2-3-5-12(11)15(22)23/h2-10H,1H3,(H,22,23)
• InChIKey: GPHBLGXNLAGMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,2,3-triazol-4-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,2,3-triazol-4-yl]benzoic acid
• Synonyms: 2-[1-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1H-1,2,3-triazol-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1747077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7136218
• LogD (pH = 7.4): -0.52079564
• Log P: 1.9209787
• Molar Refractivity: 111.3775 cm^3
• Polarizability: 34.404636 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -3.88
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4