5-(2H3)acetamido-1,3,4-thiadiazole-2-sulfonic acid

• ChemBase ID: 159079
• Molecular Formular: C4H5N3O4S2
• Molecular Mass: 223.2302
• Monoisotopic Mass: 222.97214766
• SMILES: C(=O)(C)Nc1nnc(s1)S(=O)(=O)O
• Canonical SMILES: CC(=O)Nc1nnc(s1)S(=O)(=O)O
• InChI: InChI=1S/C4H5N3O4S2/c1-2(8)5-3-6-7-4(12-3)13(9,10)11/h1H3,(H,5,6,8)(H,9,10,11)
• InChIKey: YLYWNBBQDHCLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)acetamido-1,3,4-thiadiazole-2-sulfonic acid
• IUPAC Traditional name: 5-(^2H₃)acetamido-1,3,4-thiadiazole-2-sulfonic acid
• Synonyms: 2-(Acetylamino-d3)-5-sulfo-1,3,4-thiadiazole; 5-(Acetylamino)-1,3,4-thiadiazole-2-sulfonic Acid-d3

Database IDs

• PubChem SID: 162253214
• PubChem CID: 71312786

CALCULATED PROPERTIES

• Acid pKa: -4.131892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8409948
• LogD (pH = 7.4): -2.841408
• Log P: -2.801807
• Molar Refractivity: 45.8213 cm^3
• Polarizability: 17.23969 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A168092

Labelled 5-(Acetylamino)-1,3,4-thiadiazole-2-sulfonic Acid is an impurity of labelled Acetazolamide (A161502). Acetazolamide impurity E.

REFERENCES

• Zarghi, A., et al.: J. Pharm. Biomed. Anal., 28, 169 (2002)
• Subbarao, D., et al.: J. Chromatogr., 67, 841 (2002)