{2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl}oxidanesulfonic acid

• ChemBase ID: 178684
• Molecular Formular: C10H7N3O7S2
• Molecular Mass: 345.30848
• Monoisotopic Mass: 344.97254158
• SMILES: c1c(c(ccc1)OS(=O)(=O)O)C(=O)Nc1sc(cn1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccccc1OS(=O)(=O)O)Nc1ncc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N3O7S2/c14-9(12-10-11-5-8(21-10)13(15)16)6-3-1-2-4-7(6)20-22(17,18)19/h1-5H,(H,11,12,14)(H,17,18,19)
• InChIKey: QKOHKCVYPSCCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl}oxidanesulfonic acid
• IUPAC Traditional name: {2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl}oxidanesulfonic acid
• Synonyms: 2-Sulfooxy-N-(5-nitro-2-thiazolyl)benzamide; Tizoxanide Sulfate

Database IDs

• PubChem SID: 164234594
• PubChem CID: 71752595

CALCULATED PROPERTIES

• Acid pKa: -3.0151327
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6418085
• LogD (pH = 7.4): -0.6921078
• Log P: -0.5571194
• Molar Refractivity: 74.7305 cm^3
• Polarizability: 28.387255 Å^3
• Polar Surface Area: 151.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T450120

Tizoxanide Sulfate is the sulfate conjugate of Tizoxanide (T450100).