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Ethyl 2-(Formylamino)-Α-Oxo-4-Thiazoleacetate
CAS: 64987-03-7 | C8H8N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64987-03-7
Molecular Formula:
C8H8N2O4S
Molecular Mass:
228.23 g/mol
Names and Synonyms:
Ethyl 2-(Formylamino)-Α-Oxo-4-Thiazoleacetate
Ethyl 2-(2-formylaminothiazol-4-yl)glyoxylate
4-Thiazoleacetic acid, 2-(formylamino)-α-oxo-, ethyl ester
Ethyl 2-(formylamino)-α-oxo-4-thiazoleacetate
Ethyl 2-(2-formylamino-1,3-thiazol-4-yl)-2-oxoacetate
Identifiers:
SMILES:
CCOC(=O)C(=O)c1csc(N=CO)n1
InChI:
InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)
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 | 228.23 g/mol | CAS Common Chemistry |
| 228.22899999999998 g/mol | RDKit | |
| 228.020477736 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=NC(=CS1)C(=O)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NTACMHVXGGGRQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-(formylamino)-α-oxo-4-thiazoleacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.85000000000001 Ų | RDKit |
| LogP | 1.1067 | RDKit |
| Molar Refractivity | 53.85830000000001 | RDKit |
