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Molecule
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
Identifiers
CAS Registry Number
97322-87-7
SMILES
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N=C3O)cc1)O2
InChI Key
GXPHKUHSUJUWKP-UHFFFAOYSA-N
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)
Names and Synonyms
- Troglitazone Common Name
- 2,4-Thiazolidinedione, 5-[[4-[(3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]- Synonym
- 5-[[4-[(3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-yl)methoxy]phenyl]methyl]-2,4-thiazolidinedione Synonym
- CS 045 Synonym
- Troglitazone Synonym
- Romglizone Synonym
- GR 92132X Synonym
- CI 991 Synonym
- Rezulin Synonym
- Noscal Synonym
- Depotox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.55 g/mol | CAS Common Chemistry |
| 441.54900000000015 g/mol | RDKit | |
| 441.549 g/mol | RDKit | |
| 441.542 g/mol | chempirical lib | |
| 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 |
| 88.35 Ų | RDKit | |
| LogP | 5.214560000000005 | RDKit |
| 5.2146 | RDKit | |
| Molar Refractivity | 122.15160000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 441.16099396399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 441.55 g/mol. Edit any field — others recompute live.
