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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
Names and Synonyms:
Nitazoxanide
Benzamide, 2-(acetyloxy)-N-(5-nitro-2-thiazolyl)-
2-(Acetyloxy)-N-(5-nitro-2-thiazolyl)benzamide
PH 5776
Nitazoxanide
NTZ
Alinia
NSC 697855
BRN 1225475
DRG 0242
N-(5-Nitro-2-thiazolyl)salicylamide acetate (ester)
NTX
Cryptaz
Nitazoxanida
Nizonide
Nixide
Nitarid
Nixoran
Nitazox 500
Nitacure 500
Nitacure
Nitazode
Daxon
Dexidex
Kidonax
Mitafar
ParaMix
Pacovanton
Xerovirin-C
[2-[(5-Nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
2-[(5-Nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C(O)=Nc1ncc([N+](=O)[O-])s1
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)
Key Properties
Density
1.63 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.29 g/mol | CAS Common Chemistry |
| 307.28700000000003 g/mol | RDKit | |
| 307.026291388 g/mol | RDKit | |
| 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 |
| LogP | 2.6129 | RDKit |
| Molar Refractivity | 75.34520000000002 | RDKit |
