6-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-1,3-benzothiazole

• ChemBase ID: 459255
• Molecular Formular: C13H9N5S
• Molecular Mass: 267.30906
• Monoisotopic Mass: 267.05786631
• SMILES: c1(n(c2cc3scnc3cc2)ccn1)c1ncc[nH]1
• Canonical SMILES: c1cnc([nH]1)c1nccn1c1ccc2c(c1)scn2
• InChI: InChI=1S/C13H9N5S/c1-2-10-11(19-8-17-10)7-9(1)18-6-5-16-13(18)12-14-3-4-15-12/h1-8H,(H,14,15)
• InChIKey: IIMLJCLPBAAYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,3-benzothiazole
• Synonyms: 1-(1,3-benzothiazol-6-yl)-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.155733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0462716
• LogD (pH = 7.4): 2.1587305
• Log P: 2.1604815
• Molar Refractivity: 103.0989 cm^3
• Polarizability: 29.113432 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.32
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2