3-{5-[1-(1,3-benzothiazol-6-yl)-1H-imidazol-2-yl]thiophen-2-yl}prop-2-yn-1-ol

• ChemBase ID: 513097
• Molecular Formular: C17H11N3OS2
• Molecular Mass: 337.41874
• Monoisotopic Mass: 337.03435399
• SMILES: c1(n(c2cc3scnc3cc2)ccn1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1c1ccc2c(c1)scn2
• InChI: InChI=1S/C17H11N3OS2/c21-9-1-2-13-4-6-15(23-13)17-18-7-8-20(17)12-3-5-14-16(10-12)22-11-19-14/h3-8,10-11,21H,9H2
• InChIKey: RJOYCZPMCIJJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(1,3-benzothiazol-6-yl)-1H-imidazol-2-yl]thiophen-2-yl}prop-2-yn-1-ol
• IUPAC Traditional name: 3-{5-[1-(1,3-benzothiazol-6-yl)imidazol-2-yl]thiophen-2-yl}prop-2-yn-1-ol
• Synonyms: 3-{5-[1-(1,3-benzothiazol-6-yl)-1H-imidazol-2-yl]-2-thienyl}prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3610773
• LogD (pH = 7.4): 3.5150323
• Log P: 3.5174882
• Molar Refractivity: 109.3005 cm^3
• Polarizability: 36.681355 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -5.01
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4