6-(2-ethoxypyridin-3-yl)-1,3-benzothiazole

• ChemBase ID: 361163
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1csc2cc(c3c(nccc3)OCC)ccc12
• Canonical SMILES: CCOc1ncccc1c1ccc2c(c1)scn2
• InChI: InChI=1S/C14H12N2OS/c1-2-17-14-11(4-3-7-15-14)10-5-6-12-13(8-10)18-9-16-12/h3-9H,2H2,1H3
• InChIKey: ACECGNAQPNZKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-ethoxypyridin-3-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-(2-ethoxypyridin-3-yl)-1,3-benzothiazole
• Synonyms: 6-(2-ethoxypyridin-3-yl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3358536
• LogD (pH = 7.4): 3.3366094
• Log P: 3.336619
• Molar Refractivity: 71.6333 cm^3
• Polarizability: 30.082634 Å^3
• Polar Surface Area: 35.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -3.93
• Polar Surface Area: 35.01 Å^2