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Molecule
5-Thiazolecarboxylic Acid, 2-Amino-4-(Trifluoromethyl)-, Ethyl Ester
CAS: 344-72-9 · C7H7F3N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 344-72-9
- Molecular Formula
- C7H7F3N2O2S
- Molecular Mass
- 240.21 g/mol
Identifiers
CAS Registry Number
344-72-9
SMILES
CCOC(=O)c1sc(=N)[nH]c1C(F)(F)F
InChI Key
XJRPTMORGOIMMI-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Thiazolecarboxylic Acid, 2-Amino-4-(Trifluoromethyl)-, Ethyl Ester Synonym
- 5-Thiazolecarboxylic acid, 2-amino-4-(trifluoromethyl)-, ethyl ester Synonym
- NSC 4465 Synonym
- Ethyl 2-amino-4-(trifluoromethyl)thiazole-5-carboxylate Synonym
- 2-Amino-4-(trifluoromethyl)-5-(carbethoxy)thiazole Synonym
- 2-Amino-4-trifluoromethyl-thiazole-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.21 g/mol | CAS Common Chemistry |
| 240.206 g/mol | RDKit | |
| 242.092 g/mol | chempirical lib | |
| 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 |
| 1.7512 | RDKit | |
| Molar Refractivity | 45.4829 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 240.018033124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 240.21 g/mol. Edit any field — others recompute live.
