Back to Search
Troglitazone
CAS: 97322-87-7 | C24H27NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97322-87-7
Molecular Formula:
C24H27NO5S
Molecular Mass:
441.55 g/mol
Names and Synonyms:
Troglitazone
2,4-Thiazolidinedione, 5-[[4-[(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-
5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-2,4-thiazolidinedione
CS 045
Troglitazone
Romglizone
GR 92132X
CI 991
Rezulin
Noscal
Depotox
Identifiers:
SMILES:
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N=C3O)cc1)O2
InChI:
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
Key Properties
Melting Point
184-186 °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 | 441.55 g/mol | CAS Common Chemistry |
| 441.54900000000015 g/mol | RDKit | |
| 441.16099396399994 g/mol | RDKit | |
| Canonical SMILES | O=C1SC(C(=O)N1)CC2=CC=C(OCC3(OC=4C(=C(C(O)=C(C4CC3)C)C)C)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=GXPHKUHSUJUWKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | Troglitazone | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 5.214560000000005 | RDKit |
| Molar Refractivity | 122.15160000000006 | RDKit |
