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Ethyl 2-(3-Cyano-4-Hydroxyphenyl)-4-Methyl-5-Thiazolecarboxylate
CAS: 161798-02-3 | C14H12N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
161798-02-3
Molecular Formula:
C14H12N2O3S
Molecular Mass:
288.33 g/mol
Names and Synonyms:
Ethyl 2-(3-Cyano-4-Hydroxyphenyl)-4-Methyl-5-Thiazolecarboxylate
5-Thiazolecarboxylic acid, 2-(3-cyano-4-hydroxyphenyl)-4-methyl-, ethyl ester
Ethyl 2-(3-cyano-4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate
2-(3-Cyano-4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1sc(-c2ccc(O)c(C#N)c2)nc1C
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
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 | 288.33 g/mol | CAS Common Chemistry |
| 288.32800000000003 g/mol | RDKit | |
| 288.056863244 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 74.62330000000001 | RDKit |
