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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
Names and Synonyms:
Rosiglitazone
2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-
5-[[4-[2-(Methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-2,4-thiazolidinedione
BRL 49653
Rosiglitazone
5-[4-[2-(N-Methyl-N-(2-pyridyl)amino)ethoxy]benzyl]thiazolidine-2,4-dione
Rosiglizole
5-[[4-[2-[N-Methyl-N-(2-pyridyl)amino]ethoxy]phenyl]methyl]thiazolidine-2,4-dione
TDZ 01
Rezult
Rosvel
Venvia
Nyracta
Identifiers:
SMILES:
CN(CCOc1ccc(CC2SC(=O)N=C2O)cc1)c1ccccn1
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)
Key Properties
Melting Point
151-153 °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 | 357.44 g/mol | CAS Common Chemistry |
| 357.435 g/mol | RDKit | |
| 357.11471246800005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 99.98680000000003 | RDKit |
