5-(6-methoxypyridin-3-yl)-2-methyl-1,3-benzothiazole

• ChemBase ID: 554686
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1c(sc2c1cc(c1cnc(cc1)OC)cc2)C
• Canonical SMILES: COc1ccc(cn1)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C14H12N2OS/c1-9-16-12-7-10(3-5-13(12)18-9)11-4-6-14(17-2)15-8-11/h3-8H,1-2H3
• InChIKey: JKVRGLABZHVAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-methoxypyridin-3-yl)-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5-(6-methoxypyridin-3-yl)-2-methyl-1,3-benzothiazole
• Synonyms: 5-(6-methoxypyridin-3-yl)-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.101555
• LogD (pH = 7.4): 3.102859
• Log P: 3.1028757
• Molar Refractivity: 71.3254 cm^3
• Polarizability: 29.988733 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.95
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2