2-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]-1,3-thiazole

• ChemBase ID: 377933
• Molecular Formular: C15H15N3O2S2
• Molecular Mass: 333.4285
• Monoisotopic Mass: 333.06056874
• SMILES: c1(c(ncn1CCS(=O)(=O)C)c1ccccc1)c1nccs1
• Canonical SMILES: CS(=O)(=O)CCn1cnc(c1c1nccs1)c1ccccc1
• InChI: InChI=1S/C15H15N3O2S2/c1-22(19,20)10-8-18-11-17-13(12-5-3-2-4-6-12)14(18)15-16-7-9-21-15/h2-7,9,11H,8,10H2,1H3
• InChIKey: KWOTYCQWIAZHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]-1,3-thiazole
• IUPAC Traditional name: 2-[3-(2-methanesulfonylethyl)-5-phenylimidazol-4-yl]-1,3-thiazole
• Synonyms: 2-{1-[2-(methylsulfonyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3642734
• LogD (pH = 7.4): 1.3943838
• Log P: 1.3947842
• Molar Refractivity: 96.9286 cm^3
• Polarizability: 35.842533 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.47
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5