6-chloro-2-(2,6-dimethoxyphenyl)-1,3-benzothiazole

• ChemBase ID: 387532
• Molecular Formular: C15H12ClNO2S
• Molecular Mass: 305.77928
• Monoisotopic Mass: 305.02772731
• SMILES: c1(nc2c(s1)cc(cc2)Cl)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nc2c(s1)cc(cc2)Cl)OC
• InChI: InChI=1S/C15H12ClNO2S/c1-18-11-4-3-5-12(19-2)14(11)15-17-10-7-6-9(16)8-13(10)20-15/h3-8H,1-2H3
• InChIKey: FPCUPFPLTFQGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(2,6-dimethoxyphenyl)-1,3-benzothiazole
• IUPAC Traditional name: 6-chloro-2-(2,6-dimethoxyphenyl)-1,3-benzothiazole
• Synonyms: 6-chloro-2-(2,6-dimethoxyphenyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4269066
• LogD (pH = 7.4): 4.426944
• Log P: 4.4269443
• Molar Refractivity: 89.9615 cm^3
• Polarizability: 32.808407 Å^3
• Polar Surface Area: 31.35 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: 3.88
• LOG S: -4.74
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3