2-(dimethyl-1,3-thiazol-5-yl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 786272
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: c1(c2nc3c([nH]2)cc(C(=O)O)cc3)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)c1nc2c([nH]1)cc(cc2)C(=O)O)C
• InChI: InChI=1S/C13H11N3O2S/c1-6-11(19-7(2)14-6)12-15-9-4-3-8(13(17)18)5-10(9)16-12/h3-5H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: YFUMCSGMLHRMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.997592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8959284E-4
• LogD (pH = 7.4): -1.4581826
• Log P: 0.836421
• Molar Refractivity: 81.351 cm^3
• Polarizability: 28.552671 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -3.79
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2