5-(4-methanesulfonylphenyl)-2,4-dimethyl-1,3-thiazole

• ChemBase ID: 548824
• Molecular Formular: C12H13NO2S2
• Molecular Mass: 267.36712
• Monoisotopic Mass: 267.03877066
• SMILES: c1(c(nc(s1)C)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1nc(c(s1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C12H13NO2S2/c1-8-12(16-9(2)13-8)10-4-6-11(7-5-10)17(3,14)15/h4-7H,1-3H3
• InChIKey: VLFCXMSFYVOEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methanesulfonylphenyl)-2,4-dimethyl-1,3-thiazole
• IUPAC Traditional name: 5-(4-methanesulfonylphenyl)-2,4-dimethyl-1,3-thiazole
• Synonyms: 2,4-dimethyl-5-[4-(methylsulfonyl)phenyl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.68699
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3685871
• LogD (pH = 7.4): 1.3706867
• Log P: 1.3707135
• Molar Refractivity: 69.2225 cm^3
• Polarizability: 28.547625 Å^3
• Polar Surface Area: 47.03 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: 1.75
• LOG S: -2.64
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2