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Ethyl 4-Amino-2-(Methylthio)-5-Thiazolecarboxylate
CAS: 39736-29-3 | C7H10N2O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39736-29-3
Molecular Formula:
C7H10N2O2S2
Molecular Mass:
218.30 g/mol
Names and Synonyms:
Ethyl 4-Amino-2-(Methylthio)-5-Thiazolecarboxylate
5-Thiazolecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
Ethyl 4-amino-2-(methylthio)-5-thiazolecarboxylate
NSC 675697
4-Amino-2-(methylsulfanyl)thiazole-5-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1sc(SC)nc1N
InChI:
InChI=1S/C7H10N2O2S2/c1-3-11-6(10)4-5(8)9-7(12-2)13-4/h3,8H2,1-2H3
Key Properties
Melting Point
100-102 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.303 g/mol | RDKit | |
| 218.01836956 g/mol | RDKit | |
| 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 | RDKit |
