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Molecule
Ethyl 2-(4-Hydroxyphenyl)-4-Methyl-5-Thiazolecarboxylate
CAS: 161797-99-5 · C13H13NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161797-99-5
- Molecular Formula
- C13H13NO3S
- Molecular Mass
- 263.32 g/mol
Identifiers
CAS Registry Number
161797-99-5
SMILES
CCOC(=O)c1sc(-c2ccc(O)cc2)nc1C
InChI Key
LOCYSKNNFCGDTR-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 2-(4-Hydroxyphenyl)-4-Methyl-5-Thiazolecarboxylate Synonym
- 5-Thiazolecarboxylic acid, 2-(4-hydroxyphenyl)-4-methyl-, ethyl ester Synonym
- Ethyl 2-(4-hydroxyphenyl)-4-methyl-5-thiazolecarboxylate Synonym
- Ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate Synonym
- 2-(4-Hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.32 g/mol | CAS Common Chemistry |
| 263.31800000000004 g/mol | RDKit | |
| 263.318 g/mol | RDKit | |
| 265.204 g/mol | chempirical lib | |
| 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 |
| 58.89 Ų | chempirical lib | |
| LogP | 3.000820000000001 | RDKit |
| 3.0008 | RDKit | |
| Molar Refractivity | 69.90830000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| Exact Mass | 263.061614276 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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| 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 = 263.32 g/mol. Edit any field — others recompute live.
