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Molecule
Ethyl 2-(3-Cyano-4-Hydroxyphenyl)-4-Methyl-5-Thiazolecarboxylate
CAS: 161798-02-3 · C14H12N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161798-02-3
- Molecular Formula
- C14H12N2O3S
- Molecular Mass
- 288.33 g/mol
Identifiers
CAS Registry Number
161798-02-3
SMILES
CCOC(=O)c1sc(-c2ccc(O)c(C#N)c2)nc1C
InChI Key
WTMZFYPEMMFHPR-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O3S/c1-3-19-14(18)12-8(2)16-13(20-12)9-4-5-11(17)10(6-9)7-15/h4-6,17H,3H2,1-2H3
Names and Synonyms
- Ethyl 2-(3-Cyano-4-Hydroxyphenyl)-4-Methyl-5-Thiazolecarboxylate Synonym
- 5-Thiazolecarboxylic acid, 2-(3-cyano-4-hydroxyphenyl)-4-methyl-, ethyl ester Synonym
- Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate Synonym
- 2-(3-Cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.33 g/mol | CAS Common Chemistry |
| 288.32800000000003 g/mol | RDKit | |
| 288.328 g/mol | RDKit | |
| 290.214 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(C=CC1O)C2=NC(=C(S2)C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O3S/c1-3-19-14(18)12-8(2)16-13(20-12)9-4-5-11(17)10(6-9)7-15/h4-6,17H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTMZFYPEMMFHPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.21 Ų | RDKit |
| LogP | 2.8725000000000014 | RDKit |
| 2.8725 | RDKit | |
| Molar Refractivity | 74.62330000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| Exact Mass | 288.056863244 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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20
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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 = 288.33 g/mol. Edit any field — others recompute live.
