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2-Amino-Α-Oxo-4-Thiazoleacetic Acid
CAS: 73150-67-1 | C5H4N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73150-67-1
Molecular Formula:
C5H4N2O3S
Molecular Mass:
172.17 g/mol
Names and Synonyms:
2-Amino-Α-Oxo-4-Thiazoleacetic Acid
4-Thiazoleacetic acid, 2-amino-α-oxo-
2-(2-Aminothiazol-4-yl)glyoxylic acid
2-(2-Aminothiazol-4-yl)-2-oxoacetic acid
2-(2-Amino-1,3-thiazol-4-yl)-2-oxoacetic acid
2-Oxo-2-(2-aminothiazol-4-yl)acetic acid
2-Amino-α-oxo-4-thiazoleacetic acid
2-Amino-4-thiazoleglyoxylic acid
(2-Amino-4-thiazolyl)glyoxylic acid
Identifiers:
SMILES:
N=c1[nH]c(C(=O)C(=O)O)cs1
InChI:
InChI=1S/C5H4N2O3S/c6-5-7-2(1-11-5)3(8)4(9)10/h1H,(H2,6,7)(H,9,10)
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 |
|---|
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.17 g/mol | CAS Common Chemistry |
| 172.165 g/mol | RDKit | |
| 171.994262988 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3S/c6-5-7-2(1-11-5)3(8)4(9)10/h1H,(H2,6,7)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VMASTYPGLHRVNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-α-oxo-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.01 Ų | RDKit |
| LogP | -0.17703000000000008 | RDKit |
| Molar Refractivity | 36.4907 | RDKit |
