[2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-6-yl]oxidanesulfonic acid

• ChemBase ID: 171363
• Molecular Formular: C10H7N3O4S2
• Molecular Mass: 297.31028
• Monoisotopic Mass: 296.98779772
• SMILES: c1c(ccc2c1[nH]c(n2)c1cscn1)OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)Oc1ccc2c(c1)[nH]c(n2)c1cscn1
• InChI: InChI=1S/C10H7N3O4S2/c14-19(15,16)17-6-1-2-7-8(3-6)13-10(12-7)9-4-18-5-11-9/h1-5H,(H,12,13)(H,14,15,16)
• InChIKey: FYTJWBDCONMFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazol-6-yl]oxidanesulfonic acid
• IUPAC Traditional name: [2-(1,3-thiazol-4-yl)-3H-1,3-benzodiazol-5-yl]oxidanesulfonic acid
• Synonyms: 2-(4-Thiazolyl)-1H-benzimidazol-6-ol 6-(Hydrogen Sulfate); 5-Hydroxythiabenzazole Sulfate; 5-Hydroxy Thiabendazole Sulfate

Database IDs

• CAS Number: 962-28-7
• PubChem SID: 164227273
• PubChem CID: 10402363

CALCULATED PROPERTIES

• Acid pKa: -2.3593307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.83429307
• LogD (pH = 7.4): -0.82754844
• Log P: -1.0545275
• Molar Refractivity: 76.8792 cm^3
• Polarizability: 28.066729 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H961210

A sulfate metabolite of Thiabendazole (T344150).

REFERENCES

• Fujitani, T., et al.: Food Chem. Toxicol., 29, 265 (1991)
• Mizutani, T., et al.: Chem. Res. Toxicol., 6, 174 (1991)
• Dalvie, D., et al.: J. Agric. Food Chem., 42, 2964 (1991)