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Molecule
2-Methyl-5-Thiazolecarboxylic Acid
CAS: 40004-69-1 · C5H5NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40004-69-1
- Molecular Formula
- C5H5NO2S
- Molecular Mass
- 143.17 g/mol
Identifiers
CAS Registry Number
40004-69-1
SMILES
Cc1ncc(C(=O)O)s1
InChI Key
QCXCIYPOMMIBHO-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8)
Names and Synonyms
- 2-Methyl-5-Thiazolecarboxylic Acid Synonym
- 5-Thiazolecarboxylic acid, 2-methyl- Synonym
- 2-Methyl-5-thiazolecarboxylic acid Synonym
- RU 21933 Synonym
- 2-Methyl-1,3-thiazole-5-carboxylic acid Synonym
- NSC 170606 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.17 g/mol | CAS Common Chemistry |
| 143.16699999999997 g/mol | RDKit | |
| 143.167 g/mol | RDKit | |
| 143.16 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC(=NC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2S/c1-3-6-2-4(9-3)5(7)8/h2H,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=QCXCIYPOMMIBHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Methyl-5-thiazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.14972 | RDKit |
| 1.1497 | RDKit | |
| Molar Refractivity | 33.81029999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 143.0040994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO2S.
