N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)(2H3)acetamide

• ChemBase ID: 159082
• Molecular Formular: C4H5N3OS2
• Molecular Mass: 175.232
• Monoisotopic Mass: 174.9874038
• SMILES: n1c(sc(n1)S)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nnc(s1)S
• InChI: InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)
• InChIKey: DWSMAMSVZRCQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)(^2H₃)acetamide
• IUPAC Traditional name: N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)(^2H₃)acetamide
• Synonyms: N-(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)acetamide-d3; N-(5-Mercapto-1,3,4-thiadiazol-2-yl)acetamide-d3; -Acetylamino-1,3,4-thiadiazoline-2-thione-d3; NSC 97893-d3; 2-Acetamido-5-mercapto-1,3,4-thiadiazole-d3

Database IDs

• PubChem SID: 162253217
• PubChem CID: 71312787

CALCULATED PROPERTIES

• Acid pKa: 6.3843155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39654928
• LogD (pH = 7.4): -0.46555576
• Log P: 0.44770944
• Molar Refractivity: 43.2086 cm^3
• Polarizability: 15.361097 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - A168107

Labelled Acetazolamide intermediate.

REFERENCES

• Almajan, G., et al.: Bioorg. Med. Chem. Lett., 15, 2347 (2005)
• Talath, S., et al.: Eur. J. Med. Chem., 41, 918 (2005)
• Srinivasu, P., et al.: J. Pharm. Biomed. Anal., 52, 142 (2005)