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Molecule
2-Amino-5-[[4-[2-(5-Ethyl-2-Pyridinyl)Ethoxy]Phenyl]Methyl]-4(5H)-Thiazolone
CAS: 105355-26-8 · C19H21N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105355-26-8
- Molecular Formula
- C19H21N3O2S
- Molecular Mass
- 355.46 g/mol
Identifiers
CAS Registry Number
105355-26-8
SMILES
CCc1ccc(CCOc2ccc(CC3SC(=N)N=C3O)cc2)nc1
InChI Key
ABGJULHDDNEULW-UHFFFAOYSA-N
InChI
InChI=1S/C19H21N3O2S/c1-2-13-3-6-15(21-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(23)22-19(20)25-17/h3-8,12,17H,2,9-11H2,1H3,(H2,20,22,23)
Names and Synonyms
- 2-Amino-5-[[4-[2-(5-Ethyl-2-Pyridinyl)Ethoxy]Phenyl]Methyl]-4(5H)-Thiazolone Synonym
- 4(5H)-Thiazolone, 2-amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]- Synonym
- 2-Amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4(5H)-thiazolone Synonym
- 5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzyl]-2-imino-4-thiazolidinone Synonym
- Pioglitazone 2-imine Synonym
- 2-Amino-5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazol-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.46 g/mol | CAS Common Chemistry |
| 355.463 g/mol | RDKit | |
| 355.456 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(SC1CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2)N | CAS Common Chemistry |
| InChI | InChI=1S/C19H21N3O2S/c1-2-13-3-6-15(21-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(23)22-19(20)25-17/h3-8,12,17H,2,9-11H2,1H3,(H2,20,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=ABGJULHDDNEULW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Amino-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4(5H)-thiazolone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.56 Ų | RDKit |
| LogP | 3.8146700000000013 | RDKit |
| 3.8147 | RDKit | |
| Molar Refractivity | 102.12950000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 355.135447912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 355.46 g/mol. Edit any field — others recompute live.
