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Molecule
Nitazoxanide
CAS: 55981-09-4 · C12H9N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55981-09-4
- Molecular Formula
- C12H9N3O5S
- Molecular Mass
- 307.29 g/mol
Identifiers
CAS Registry Number
55981-09-4
SMILES
CC(=O)Oc1ccccc1C(O)=Nc1ncc([N+](=O)[O-])s1
InChI Key
YQNQNVDNTFHQSW-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)
Names and Synonyms
- Nitazoxanide Synonym
- Benzamide, 2-(acetyloxy)-N-(5-nitro-2-thiazolyl)- Synonym
- 2-(Acetyloxy)-N-(5-nitro-2-thiazolyl)benzamide Synonym
- PH 5776 Synonym
- Nitazoxanide Synonym
- NTZ Synonym
- Alinia Synonym
- NSC 697855 Synonym
- BRN 1225475 Synonym
- DRG 0242 Synonym
- N-(5-Nitro-2-thiazolyl)salicylamide acetate (ester) Synonym
- NTX Synonym
- Cryptaz Synonym
- Nitazoxanida Synonym
- Nizonide Synonym
- Nixide Synonym
- Nitarid Synonym
- Nixoran Synonym
- Nitazox 500 Synonym
- Nitacure 500 Synonym
- Nitacure Synonym
- Nitazode Synonym
- Daxon Synonym
- Dexidex Synonym
- Kidonax Synonym
- Mitafar Synonym
- ParaMix Synonym
- Pacovanton Synonym
- Xerovirin-C Synonym
- [2-[(5-Nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate Synonym
- 2-[(5-Nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.29 g/mol | CAS Common Chemistry |
| 307.28700000000003 g/mol | RDKit | |
| 307.287 g/mol | RDKit | |
| 307.28 g/mol | chempirical lib | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.629 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC=1C=CC=CC1C(=O)NC2=NC=C(S2)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YQNQNVDNTFHQSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nitazoxanide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.92000000000002 Ų | RDKit |
| 114.92 Ų | RDKit | |
| LogP | 2.6129 | RDKit |
| Molar Refractivity | 75.34520000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 307.026291388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 307.29 g/mol; density = 1.630 g/mL. Edit any field — others recompute live.
