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Molecule
5-Thiazolecarboxylic Acid
CAS: 14527-41-4 · C4H3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14527-41-4
- Molecular Formula
- C4H3NO2S
- Molecular Mass
- 129.14 g/mol
Identifiers
CAS Registry Number
14527-41-4
SMILES
O=C(O)c1cncs1
InChI Key
YZVFSQQHQPPKNX-UHFFFAOYSA-N
InChI
InChI=1S/C4H3NO2S/c6-4(7)3-1-5-2-8-3/h1-2H,(H,6,7)
Names and Synonyms
- 5-Thiazolecarboxylic Acid Synonym
- 5-Thiazolecarboxylic acid Synonym
- RU 22154 Synonym
- 1,3-Thiazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.14 g/mol | CAS Common Chemistry |
| 217.967 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3NO2S/c6-4(7)3-1-5-2-8-3/h1-2H,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=YZVFSQQHQPPKNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | 5-Thiazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 |
| 49.33 Ų | chempirical lib | |
| LogP | 0.8412999999999999 | RDKit |
| 0.8413 | RDKit | |
| Molar Refractivity | 29.073299999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.988449336 g/mol | RDKit |
| Boiling Point | 107-108 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 129.14 g/mol. Edit any field — others recompute live.
