(4,5,6,7-2H4)-1,3-benzothiazole

• ChemBase ID: 161275
• Molecular Formular: C7H5NS
• Molecular Mass: 135.1863
• Monoisotopic Mass: 135.01427017
• SMILES: c1cccc2c1ncs2
• Canonical SMILES: c1ccc2c(c1)scn2
• InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
• InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5,6,7-^2H₄)-1,3-benzothiazole
• IUPAC Traditional name: (4,5,6,7-^2H₄)-1,3-benzothiazole
• Synonyms: Benzothiazole-4,5,6,7-d4; 1-Thia-3-azaindene-d4; Benzo[d]thiazole-d4; Benzosulfonazole-d4; NSC 8040-d4; Vangard BT-d4; Benzothiazole-d4

Database IDs

• CAS Number: 194423-51-3
• PubChem SID: 162255410
• PubChem CID: 10820601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1133084
• LogD (pH = 7.4): 2.1134696
• Log P: 2.1134717
• Molar Refractivity: 37.1287 cm^3
• Polarizability: 15.659589 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pink Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B206642

Labelled Benzothiazole. Various benzothiazole-benzamides synthesized were evaluated for their analgesic and antidepressant activities.

REFERENCES

• Porsolt, R., et al.: Nature, 266, 730 (1977)
• Foster, J., et al.: Bioorg. Med. Chem., 7, 2415 (1977)
• Caliendo, G., et al.: Eur. J. Med. Chem., 36, 517 (1977)
• Rana, A., et al.: Eur. J. Med. Chem., 43, 1114 (1977)