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Molecule
Pioglitazone
CAS: 111025-46-8 · C19H20N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111025-46-8
- Molecular Formula
- C19H20N2O3S
- Molecular Mass
- 356.45 g/mol
Identifiers
CAS Registry Number
111025-46-8
SMILES
CCc1ccc(CCOc2ccc(CC3SC(=O)N=C3O)cc2)nc1
InChI Key
HYAFETHFCAUJAY-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
Names and Synonyms
- Pioglitazone Common Name
- 2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]- Synonym
- 2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-, (±)- Synonym
- 5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-thiazolidinedione Synonym
- Pioglitazone Synonym
- U 72107 Synonym
- 5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]thiazolidine-2,4-dione Synonym
- Zactos Synonym
- 5-[4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzyl]thiazolidine-2,4-dione Synonym
- (RS)-5-(4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzyl)thiazolidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.45 g/mol | CAS Common Chemistry |
| 356.44700000000006 g/mol | RDKit | |
| 356.447 g/mol | RDKit | |
| 356.44 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SC(C(=O)N1)CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C | CAS Common Chemistry |
| Name | Pioglitazone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.78 Ų | RDKit |
| LogP | 3.999900000000003 | RDKit |
| 3.9999 | RDKit | |
| Molar Refractivity | 99.79880000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 356.1194635 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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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 = 356.45 g/mol. Edit any field — others recompute live.
