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Molecule
5-Thiazolecarboxylic Acid, 4-Methyl-, Ethyl Ester
CAS: 20582-55-2 · C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20582-55-2
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
20582-55-2
SMILES
CCOC(=O)c1scnc1C
InChI Key
WISQBJLUORKXNY-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3
Names and Synonyms
- 5-Thiazolecarboxylic Acid, 4-Methyl-, Ethyl Ester Synonym
- 5-Thiazolecarboxylic acid, 4-methyl-, ethyl ester Synonym
- Ethyl 4-methylthiazole-5-carboxylate Synonym
- 4-Methylthiazole-5-carboxylic acid ethyl ester Synonym
- 4-Methyl-5-(ethoxycarbonyl)thiazole Synonym
- NSC 170824 Synonym
- Ethyl 4-methyl-1,3-thiazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.221 g/mol | RDKit | |
| 173.107 g/mol | chempirical lib | |
| Boiling Point | 230-236 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1SC=NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WISQBJLUORKXNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27-28 °C | CAS Common Chemistry |
| Name | 5-Thiazolecarboxylic acid, 4-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 1.62822 | RDKit |
| 1.6282 | RDKit | |
| Molar Refractivity | 42.80750000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 171.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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40
20
0 ppm
| 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.
External Resources
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MW = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
