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Molecule
Tizanidine
CAS: 51322-75-9 · C9H8ClN5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51322-75-9
- Molecular Formula
- C9H8ClN5S
- Molecular Mass
- 253.72 g/mol
Identifiers
CAS Registry Number
51322-75-9
SMILES
Clc1ccc2nsnc2c1NC1=NCCN1
InChI Key
XFYDIVBRZNQMJC-UHFFFAOYSA-N
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)
Names and Synonyms
- Tizanidine Common Name
- 2,1,3-Benzothiadiazol-4-amine, 5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)- Synonym
- 5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine Synonym
- Tizanidine Synonym
- Tizalud Synonym
- (5-Chloro-benzo[1,2,5]thiadiazol-4-yl)-(4,5-dihydro-1H-imidazol-2-yl)-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.72 g/mol | CAS Common Chemistry |
| 253.718 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 |
| 1.7158 | RDKit | |
| Molar Refractivity | 66.3524 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 253.01889393599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 253.72 g/mol. Edit any field — others recompute live.
