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Molecule
Tizoxanide
CAS: 173903-47-4 · C10H7N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 173903-47-4
- Molecular Formula
- C10H7N3O4S
- Molecular Mass
- 265.25 g/mol
Identifiers
CAS Registry Number
173903-47-4
SMILES
O=[N+]([O-])c1cnc(N=C(O)c2ccccc2O)s1
InChI Key
FDTZUTSGGSRHQF-UHFFFAOYSA-N
InChI
InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15)
Names and Synonyms
- Tizoxanide Synonym
- Benzamide, 2-hydroxy-N-(5-nitro-2-thiazolyl)- Synonym
- 2-Hydroxy-N-(5-nitro-2-thiazolyl)benzamide Synonym
- Tizoxanide Synonym
- NSC 697856 Synonym
- TIZ Synonym
- 2-Hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.25 g/mol | CAS Common Chemistry |
| 265.243 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tizoxanide | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=NC=C(S1)N(=O)=O)C=2C=CC=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7N3O4S/c14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,14H,(H,11,12,15) | CAS Common Chemistry |
| InChI Key | InChIKey=FDTZUTSGGSRHQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tizoxanide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.85000000000001 Ų | RDKit |
| 108.85 Ų | RDKit | |
| LogP | 2.3932000000000007 | RDKit |
| 2.3932 | RDKit | |
| Molar Refractivity | 65.70100000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.01572670400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 265.25 g/mol. Edit any field — others recompute live.
