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2-(Formylamino)-Α-Oxo-4-Thiazoleacetic Acid
CAS: 64987-06-0 | C6H4N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64987-06-0
Molecular Formula:
C6H4N2O4S
Molecular Mass:
200.17 g/mol
Names and Synonyms:
2-(Formylamino)-Α-Oxo-4-Thiazoleacetic Acid
4-Thiazoleacetic acid, 2-(formylamino)-α-oxo-
2-(Formylamino)-α-oxo-4-thiazoleacetic acid
SQ 27710
2-(2-Formamido-4-thiazolyl)glyoxylic acid
2-(2-Formylamino-1,3-thiazol-4-yl)glyoxylic acid
2-(2-Formamido-1,3-thiazol-4-yl)-2-oxoacetic acid
2-(2-Formamidothiazol-4-yl)-2-oxoacetic acid
Identifiers:
SMILES:
O=C(O)C(=O)c1csc(N=CO)n1
InChI:
InChI=1S/C6H4N2O4S/c9-2-7-6-8-3(1-13-6)4(10)5(11)12/h1-2H,(H,11,12)(H,7,8,9)
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 | 200.17 g/mol | CAS Common Chemistry |
| 200.175 g/mol | RDKit | |
| 199.989177608 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=NC(=CS1)C(=O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O4S/c9-2-7-6-8-3(1-13-6)4(10)5(11)12/h1-2H,(H,11,12)(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JPJMIBGVCGNFQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Formylamino)-α-oxo-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.85 Ų | RDKit |
| LogP | 0.6282000000000001 | RDKit |
| Molar Refractivity | 44.8611 | RDKit |
