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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 Weight:
129.14 g/mol
Names and Synonyms:
5-Thiazolecarboxylic Acid
5-Thiazolecarboxylic acid
RU 22154
1,3-Thiazole-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cncs1
InChI:
InChI=1S/C4H3NO2S/c6-4(7)3-1-5-2-8-3/h1-2H,(H,6,7)
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 129.14 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 128.988449336 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 50.19 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.8412999999999999 | RDKit |
molecular_mass | 129.14 g/mol | Legacy Database |
cas-boiling-point | 107-108 °C @ Press: 10 Torr None | Legacy Database |
cas-canonical-smile | O=C(O)C=1SC=NC1 None | Legacy Database |
cas-inchi | InChI=1S/C4H3NO2S/c6-4(7)3-1-5-2-8-3/h1-2H,(H,6,7) None | Legacy Database |
cas-inchi-key | InChIKey=YZVFSQQHQPPKNX-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 196-197 °C None | Legacy Database |
cas-name | 5-Thiazolecarboxylic acid None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 29.073299999999996 | RDKit |