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Tizanidine
CAS: 51322-75-9 | C9H8ClN5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51322-75-9
Molecular Formula:
C9H8ClN5S
Molecular Mass:
253.72 g/mol
Names and Synonyms:
Tizanidine
2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-
5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine
Tizanidine
Tizalud
(5-Chloro-benzo[1,2,5]thiadiazol-4-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine
Identifiers:
SMILES:
Clc1ccc2nsnc2c1NC1=NCCN1
InChI:
InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)
Key Properties
Melting Point
221-223 °C
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 | 253.72 g/mol | CAS Common Chemistry |
| 253.718 g/mol | RDKit | |
| 253.01889393599998 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=NSN=C2C1NC3=NCCN3 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XFYDIVBRZNQMJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-223 °C | CAS Common Chemistry |
| Name | Tizanidine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.2 Ų | RDKit |
| LogP | 1.7157999999999993 | RDKit |
| Molar Refractivity | 66.3524 | RDKit |
