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Molecule
5-Thiazolecarboxylic Acid, 2-(3-Formyl-4-Hydroxyphenyl)-4-Methyl-, Ethyl Ester
CAS: 161798-01-2 · C14H13NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 161798-01-2
- Molecular Formula
- C14H13NO4S
- Molecular Mass
- 291.33 g/mol
Identifiers
CAS Registry Number
161798-01-2
SMILES
CCOC(=O)c1sc(-c2ccc(O)c(C=O)c2)nc1C
InChI Key
NJRGQNNSIAFIJC-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3
Names and Synonyms
- 5-Thiazolecarboxylic Acid, 2-(3-Formyl-4-Hydroxyphenyl)-4-Methyl-, Ethyl Ester Synonym
- 5-Thiazolecarboxylic acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, ethyl ester Synonym
- Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.33 g/mol | CAS Common Chemistry |
| 291.32800000000003 g/mol | RDKit | |
| 291.328 g/mol | RDKit | |
| 293.214 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1C=C(C=CC1O)C2=NC(=C(S2)C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO4S/c1-3-19-14(18)12-8(2)15-13(20-12)9-4-5-11(17)10(6-9)7-16/h4-7,17H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJRGQNNSIAFIJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Thiazolecarboxylic acid, 2-(3-formyl-4-hydroxyphenyl)-4-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.49000000000001 Ų | RDKit |
| 76.49 Ų | RDKit | |
| 75.96 Ų | chempirical lib | |
| LogP | 2.813320000000001 | RDKit |
| 2.8133 | RDKit | |
| Molar Refractivity | 75.29580000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| Exact Mass | 291.05652889600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 291.33 g/mol. Edit any field — others recompute live.
