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5-Thiazolecarboxylic Acid, 2-Amino-4-(Trifluoromethyl)-, Ethyl Ester
CAS: 344-72-9 | C7H7F3N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
344-72-9
Molecular Formula:
C7H7F3N2O2S
Molecular Mass:
240.21 g/mol
Names and Synonyms:
5-Thiazolecarboxylic Acid, 2-Amino-4-(Trifluoromethyl)-, Ethyl Ester
5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester
NSC 4465
Ethyl 2-amino-4-(trifluoromethyl)thiazole-5-carboxylate
2-Amino-4-(trifluoromethyl)-5-(carbethoxy)thiazole
2-Amino-4-trifluoromethyl-thiazole-5-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1sc(=N)[nH]c1C(F)(F)F
InChI:
InChI=1S/C7H7F3N2O2S/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h2H2,1H3,(H2,11,12)
Key Properties
Melting Point
168-171 °C
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 | 240.21 g/mol | CAS Common Chemistry |
| 240.206 g/mol | RDKit | |
| 240.018033124 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1SC(=NC1C(F)(F)F)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F3N2O2S/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h2H2,1H3,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XJRPTMORGOIMMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-171 °C | CAS Common Chemistry |
| Name | 5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.7511700000000001 | RDKit |
| Molar Refractivity | 45.4829 | RDKit |
