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5-[4-[2-(5-Ethyl-2-Pyridinyl)Ethoxy]Benzylidene]-1,3-Thiazolidine-2,4-Dione
CAS: 144809-28-9 | C19H18N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144809-28-9
Molecular Formula:
C19H18N2O3S
Molecular Mass:
354.43 g/mol
Names and Synonyms:
5-[4-[2-(5-Ethyl-2-Pyridinyl)Ethoxy]Benzylidene]-1,3-Thiazolidine-2,4-Dione
2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylene]-
5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methylene]-2,4-thiazolidinedione
5-[4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzylidene]thiazolidine-2,4-dione
5-[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzylidene]-1,3-thiazolidine-2,4-dione
5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzylidene]thiazolidine-2,4-dione
Identifiers:
SMILES:
CCc1ccc(CCOc2ccc(C=C3SC(=O)N=C3O)cc2)nc1
InChI:
InChI=1S/C19H18N2O3S/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/h3-8,11-12H,2,9-10H2,1H3,(H,21,22,23)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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4
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.43 g/mol | CAS Common Chemistry |
| 354.43100000000004 g/mol | RDKit | |
| 354.103813436 g/mol | RDKit | |
| Canonical SMILES | O=C1SC(=CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O3S/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/h3-8,11-12H,2,9-10H2,1H3,(H,21,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=YNTUJOCADSTMCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzylidene]-1,3-thiazolidine-2,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.78 Ų | RDKit |
| LogP | 4.429700000000005 | RDKit |
| Molar Refractivity | 100.28380000000003 | RDKit |
