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Molecule
5-[4-[2-(5-Ethyl-2-Pyridinyl)Ethoxy]Benzylidene]-1,3-Thiazolidine-2,4-Dione
CAS: 144809-28-9 · C19H18N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144809-28-9
- Molecular Formula
- C19H18N2O3S
- Molecular Mass
- 354.43 g/mol
Identifiers
CAS Registry Number
144809-28-9
SMILES
CCc1ccc(CCOc2ccc(C=C3SC(=O)N=C3O)cc2)nc1
InChI Key
YNTUJOCADSTMCL-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-[4-[2-(5-Ethyl-2-Pyridinyl)Ethoxy]Benzylidene]-1,3-Thiazolidine-2,4-Dione Synonym
- 2,4-Thiazolidinedione, 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylene]- Synonym
- 5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methylene]-2,4-thiazolidinedione Synonym
- 5-[4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzylidene]thiazolidine-2,4-dione Synonym
- 5-[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzylidene]-1,3-thiazolidine-2,4-dione Synonym
- 5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzylidene]thiazolidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.43 g/mol | CAS Common Chemistry |
| 354.43100000000004 g/mol | RDKit | |
| 354.431 g/mol | RDKit | |
| 354.424 g/mol | chempirical lib | |
| 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 |
| 4.4297 | RDKit | |
| Molar Refractivity | 100.28380000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 354.103813436 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 = 354.43 g/mol. Edit any field — others recompute live.
