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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
Loading 3D structure...
Basic Information
CAS Registry Number:
155141-29-0
Molecular Formula:
C22H23N3O7S
Molecular Mass:
473.51 g/mol
Names and Synonyms:
2,4-Thiazolidinedione, 5-[[4-[2-(Methyl-2-Pyridinylamino)Ethoxy]Phenyl]Methyl]-, (2Z)-2-Butenedioate (1:1)
2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-, (2Z)-2-butenedioate (1:1)
2,4-Thiazolidinedione, 5-[[4-[2-(methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-, (Z)-2-butenedioate (1:1)
BRL 49653C
Rosiglitazone maleate
Avandia
5-[[4-[2-(N-Methyl-N-2-pyridylamino)ethoxy]phenyl]methyl]thiazolidine-2,4-dione maleate
Identifiers:
SMILES:
CN(CCOc1ccc(CC2SC(=O)N=C2O)cc1)c1ccccn1.O=C(O)/C=CC(=O)O
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-
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 | 473.51 g/mol | CAS Common Chemistry |
| 473.5070000000001 g/mol | RDKit | |
| 473.12567107599995 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 124.39840000000008 | RDKit |
