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Molecule
Ethyl 2-Amino-4-Thiazolecarboxylate
CAS: 5398-36-7 · C6H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5398-36-7
- Molecular Formula
- C6H8N2O2S
- Molecular Mass
- 172.21 g/mol
Identifiers
CAS Registry Number
5398-36-7
SMILES
CCOC(=O)c1csc(=N)[nH]1
InChI Key
XHFUVBWCMLLKOZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8)
Names and Synonyms
- Ethyl 2-Amino-4-Thiazolecarboxylate Synonym
- Ethyl 2-amino-1,3-thiazole-4-carboxylate Synonym
- 4-Thiazolecarboxylic acid, 2-amino-, ethyl ester Synonym
- Ethyl 2-amino-4-thiazolecarboxylate Synonym
- 2-Amino-4-(ethoxycarbonyl)-1,3-thiazole Synonym
- 2-Amino-4-thiazolecarboxylic acid ethyl ester Synonym
- 2-Amino-4-ethoxycarbonylthiazole Synonym
- 2-Aminothiazol-4-carboxylic acid ethyl ester Synonym
- NSC 43547 Synonym
- NSC 4464 Synonym
- 2-Amino-1,3-thiazole-4-carboxylic acid ethyl ester Synonym
- 2-Imino-2,3-dihydro-thiazole-4-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.21 g/mol | CAS Common Chemistry |
| 172.209 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=XHFUVBWCMLLKOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl 2-amino-4-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.94 Ų | RDKit |
| LogP | 0.73237 | RDKit |
| 0.7324 | RDKit | |
| Molar Refractivity | 40.48090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 172.030648496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 172.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O2S.
