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Molecule
Ethyl 2,4-Dimethyl-5-Thiazolecarboxylate
CAS: 7210-77-7 · C8H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7210-77-7
- Molecular Formula
- C8H11NO2S
- Molecular Mass
- 185.25 g/mol
Identifiers
CAS Registry Number
7210-77-7
SMILES
CCOC(=O)c1sc(C)nc1C
InChI Key
BXOIIRQIGYJTTB-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2S/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3
Names and Synonyms
- Ethyl 2,4-Dimethyl-5-Thiazolecarboxylate Synonym
- 5-Thiazolecarboxylic acid, 2,4-dimethyl-, ethyl ester Synonym
- Ethyl 2,4-dimethyl-5-thiazolecarboxylate Synonym
- 2,4-Dimethyl-thiazole-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.25 g/mol | CAS Common Chemistry |
| 185.248 g/mol | RDKit | |
| 187.134 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1SC(=NC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2S/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BXOIIRQIGYJTTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | Ethyl 2,4-dimethyl-5-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.93664 | RDKit |
| 1.9366 | RDKit | |
| Molar Refractivity | 47.54450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 185.051049592 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
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.
External Resources
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MW = 185.25 g/mol. Edit any field — others recompute live.
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