6-methoxy-2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 171361
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: c1c(ccc2c1[nH]c(n2)c1cscn1)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)c1cscn1.Cl
• InChI: InChI=1S/C11H9N3OS.ClH/c1-15-7-2-3-8-9(4-7)14-11(13-8)10-5-16-6-12-10;/h2-6H,1H3,(H,13,14);1H
• InChIKey: RGJPOJVGBVRASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 5-methoxy-2-(1,3-thiazol-4-yl)-3H-1,3-benzodiazole hydrochloride
• Synonyms: 5-Methoxy-2-(4-thiazolyl)-benzimidazole Monohydrochloride; 5-Hydroxy Thiabendazole Methyl Ether Hydrochloride

Database IDs

• CAS Number: 2318-79-8
• PubChem SID: 164227271
• PubChem CID: 71749369

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.220438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1419363
• LogD (pH = 7.4): 2.1702878
• Log P: 2.171246
• Molar Refractivity: 71.3697 cm^3
• Polarizability: 25.213243 Å^3
• Polar Surface Area: 50.8 Å^2

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - H961205

5-Hydroxy Thiabendazole (H961200) derivative. Used in the preparation of Thiabendazole (T344150) and its metabolites.

REFERENCES

• Tsuchiya, T. et al.; Chem. Pham. Bull. 35, 2985 (1987)