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Molecule
2,4-Thiazolidinedione, 5-[[4-[2-(Methyl-2-Pyridinylamino)Ethoxy]Phenyl]Methyl]-, (2Z)-2-Butenedioate (1:1)
CAS: 155141-29-0 · C22H23N3O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155141-29-0
- Molecular Formula
- C22H23N3O7S
- Molecular Mass
- 473.51 g/mol
Identifiers
CAS Registry Number
155141-29-0
SMILES
CN(CCOc1ccc(CC2SC(=O)N=C2O)cc1)c1ccccn1.O=C(O)/C=CC(=O)O
InChI Key
SUFUKZSWUHZXAV-BTJKTKAUSA-N
InChI
InChI=1S/C18H19N3O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- 2,4-Thiazolidinedione, 5-[[4-[2-(Methyl-2-Pyridinylamino)Ethoxy]Phenyl]Methyl]-, (2Z)-2-Butenedioate (1:1) Synonym
- 2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-, (2Z)-2-butenedioate (1:1) Synonym
- 2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-, (Z)-2-butenedioate (1:1) Synonym
- BRL 49653C Synonym
- Rosiglitazone maleate Synonym
- Avandia Synonym
- 5-[[4-[2-(N-Methyl-N-2-pyridylamino)ethoxy]phenyl]methyl]thiazolidine-2,4-dione maleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.51 g/mol | CAS Common Chemistry |
| 473.5070000000001 g/mol | RDKit | |
| 473.507 g/mol | RDKit | |
| 473.5 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C1SC(C(=O)N1)CC2=CC=C(OCCN(C3=NC=CC=C3)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19N3O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=SUFUKZSWUHZXAV-BTJKTKAUSA-N | CAS Common Chemistry |
| Name | 2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-, (2Z)-2-butenedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.62 Ų | RDKit |
| LogP | 3.043000000000001 | RDKit |
| 3.043 | RDKit | |
| Molar Refractivity | 124.39840000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 473.12567107599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 473.51 g/mol. Edit any field — others recompute live.
