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Molecule
Ethyl 4-Amino-2-(Methylthio)-5-Thiazolecarboxylate
CAS: 39736-29-3 · C7H10N2O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39736-29-3
- Molecular Formula
- C7H10N2O2S2
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
39736-29-3
SMILES
CCOC(=O)c1sc(SC)nc1N
InChI Key
WAFDSQXKSGGKCD-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2S2/c1-3-11-6(10)4-5(8)9-7(12-2)13-4/h3,8H2,1-2H3
Names and Synonyms
- Ethyl 4-Amino-2-(Methylthio)-5-Thiazolecarboxylate Synonym
- 5-Thiazolecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester Synonym
- Ethyl 4-amino-2-(methylthio)-5-thiazolecarboxylate Synonym
- NSC 675697 Synonym
- 4-Amino-2-(methylsulfanyl)thiazole-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.303 g/mol | RDKit | |
| 220.182 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1SC(=NC1N)SC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S2/c1-3-11-6(10)4-5(8)9-7(12-2)13-4/h3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WAFDSQXKSGGKCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl 4-amino-2-(methylthio)-5-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.21 Ų | RDKit |
| LogP | 1.6239 | RDKit |
| Molar Refractivity | 54.263900000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 218.01836956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 218.30 g/mol. Edit any field — others recompute live.
