1-{2-[(2H5)ethane-1-sulfonyl]ethyl}-2-methyl-5-nitro-1H-imidazole

• ChemBase ID: 178658
• Molecular Formular: C8H13N3O4S
• Molecular Mass: 247.27152
• Monoisotopic Mass: 247.06267691
• SMILES: n1c(n(c(c1)[N+](=O)[O-])CCS(=O)(=O)CC)C
• Canonical SMILES: CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
• InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(^2H₅)ethane-1-sulfonyl]ethyl}-2-methyl-5-nitro-1H-imidazole
• IUPAC Traditional name: 1-{2-[(^2H₅)ethanesulfonyl]ethyl}-2-methyl-5-nitroimidazole
• Synonyms: 1-[2-(Ethyl-d5-sulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole; Bioshik-d5; CP 12574-d5; Ethyl-d5 [2-(2-methyl-5-nitroimidazol-1-yl)ethyl] sulfone; Fasigin-d5; Fasigyn-d5; Glongyn-d5; Pletil-d5; Simplotan-d5; Sorquetan-d5; Tindamax-d5; Tini 300-d5; Tinidazol-d5; Tiprogyn-d5; Tricolam-d5; Trimonase-d5; Tinidazole-d5

Database IDs

• PubChem SID: 164234568
• PubChem CID: 46783097

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5820814
• LogD (pH = 7.4): -0.5805382
• Log P: -0.5805185
• Molar Refractivity: 57.6612 cm^3
• Polarizability: 22.506113 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T443902

Labelled Tinidazole. Antiprotozoal (Trichomonas, Giardia); antiamebic; antibacterial.

REFERENCES

• Miller, M.W., et al.: J. Med. Chem., 13, 849 (1970)
• Oderdea, G., et al.: Gut, 33, 1328 (1970)