5-(1H-imidazol-2-yl)-2-(3-methoxyphenyl)-1,3-thiazole

• ChemBase ID: 565843
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c1(sc(nc1)c1cc(OC)ccc1)c1ncc[nH]1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)c1ncc[nH]1
• InChI: InChI=1S/C13H11N3OS/c1-17-10-4-2-3-9(7-10)13-16-8-11(18-13)12-14-5-6-15-12/h2-8H,1H3,(H,14,15)
• InChIKey: AYNHBOKTWCYBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-yl)-2-(3-methoxyphenyl)-1,3-thiazole
• IUPAC Traditional name: 5-(1H-imidazol-2-yl)-2-(3-methoxyphenyl)-1,3-thiazole
• Synonyms: 5-(1H-imidazol-2-yl)-2-(3-methoxyphenyl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1597278
• LogD (pH = 7.4): 2.3977528
• Log P: 2.402144
• Molar Refractivity: 90.6717 cm^3
• Polarizability: 27.996017 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -3.69
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3