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Molecule
Rosiglitazone
CAS: 122320-73-4 · C18H19N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122320-73-4
- Molecular Formula
- C18H19N3O3S
- Molecular Mass
- 357.44 g/mol
Identifiers
CAS Registry Number
122320-73-4
SMILES
CN(CCOc1ccc(CC2SC(=O)N=C2O)cc1)c1ccccn1
InChI Key
YASAKCUCGLMORW-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
Names and Synonyms
- Rosiglitazone Synonym
- 2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]- Synonym
- 5-[[4-[2-(Methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-2,4-thiazolidinedione Synonym
- BRL 49653 Synonym
- Rosiglitazone Synonym
- 5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione Synonym
- Rosiglizole Synonym
- 5-[[4-[2-[N-Methyl-N-(2-pyridyl)amino]ethoxy]phenyl]methyl]thiazolidine-2,4-dione Synonym
- TDZ 01 Synonym
- Rezult Synonym
- Rosvel Synonym
- Venvia Synonym
- Nyracta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.44 g/mol | CAS Common Chemistry |
| 357.435 g/mol | RDKit | |
| 357.428 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SC(C(=O)N1)CC2=CC=C(OCCN(C3=NC=CC=C3)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=YASAKCUCGLMORW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-153 °C | CAS Common Chemistry |
| Name | Rosiglitazone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.02 Ų | RDKit |
| LogP | 3.3312000000000017 | RDKit |
| 3.3312 | RDKit | |
| Molar Refractivity | 99.98680000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 357.11471246800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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.
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MW = 357.44 g/mol. Edit any field — others recompute live.
