2-(1-benzofuran-2-yl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazole

• ChemBase ID: 555139
• Molecular Formular: C17H12N4OS
• Molecular Mass: 320.36838
• Monoisotopic Mass: 320.07318202
• SMILES: c1(c2n(Cc3nc4n(c3)ccs4)ccn2)oc2c(c1)cccc2
• Canonical SMILES: c1ccc2c(c1)oc(c2)c1nccn1Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H12N4OS/c1-2-4-14-12(3-1)9-15(22-14)16-18-5-6-20(16)10-13-11-21-7-8-23-17(21)19-13/h1-9,11H,10H2
• InChIKey: AECZWIFCCQQZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazole
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)-1-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazole
• Synonyms: 6-{[2-(1-benzofuran-2-yl)-1H-imidazol-1-yl]methyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7204478
• LogD (pH = 7.4): 2.8070784
• Log P: 2.8082967
• Molar Refractivity: 109.2745 cm^3
• Polarizability: 34.79568 Å^3
• Polar Surface Area: 48.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.42
• LOG S: -5.57
• Polar Surface Area: 48.26 Å^2
• Rotatable Bonds: 3