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Ethyl 2-(4-Hydroxyphenyl)-4-Methyl-5-Thiazolecarboxylate
CAS: 161797-99-5 | C13H13NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
161797-99-5
Molecular Formula:
C13H13NO3S
Molecular Mass:
263.32 g/mol
Names and Synonyms:
Ethyl 2-(4-Hydroxyphenyl)-4-Methyl-5-Thiazolecarboxylate
5-Thiazolecarboxylic acid, 2-(4-hydroxyphenyl)-4-methyl-, ethyl ester
Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate
Ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1sc(-c2ccc(O)cc2)nc1C
InChI:
InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3
Key Properties
Melting Point
180 °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 | 263.32 g/mol | CAS Common Chemistry |
| 263.31800000000004 g/mol | RDKit | |
| 263.061614276 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1SC(=NC1C)C=2C=CC(O)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOCYSKNNFCGDTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.42 Ų | RDKit |
| LogP | 3.000820000000001 | RDKit |
| Molar Refractivity | 69.90830000000003 | RDKit |
