6-chloro-2-[3-(pyridin-2-yl)azetidin-1-yl]-1,3-benzothiazole

• ChemBase ID: 750383
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: c1(N2CC(C2)c2ncccc2)nc2c(s1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H12ClN3S/c16-11-4-5-13-14(7-11)20-15(18-13)19-8-10(9-19)12-3-1-2-6-17-12/h1-7,10H,8-9H2
• InChIKey: BOQLRCMKAKJHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[3-(pyridin-2-yl)azetidin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 6-chloro-2-[3-(pyridin-2-yl)azetidin-1-yl]-1,3-benzothiazole
• Synonyms: 6-chloro-2-[3-(2-pyridinyl)-1-azetidinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.999138
• LogD (pH = 7.4): 4.1141872
• Log P: 4.1158876
• Molar Refractivity: 80.5562 cm^3
• Polarizability: 32.025806 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -2.31
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2