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Ethyl 2-(Formylamino)-4-Thiazoleacetate
CAS: 64987-05-9 | C8H10N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64987-05-9
Molecular Formula:
C8H10N2O3S
Molecular Mass:
214.25 g/mol
Names and Synonyms:
Ethyl 2-(Formylamino)-4-Thiazoleacetate
4-Thiazoleacetic acid, 2-(formylamino)-, ethyl ester
Ethyl 2-(formylamino)-4-thiazoleacetate
4-(Carbethoxymethyl)-2-formamidothiazole
Ethyl 2-(formylamino)-4-thiazolacetate
Identifiers:
SMILES:
CCOC(=O)Cc1csc(N=CO)n1
InChI:
InChI=1S/C8H10N2O3S/c1-2-13-7(12)3-6-4-14-8(10-6)9-5-11/h4-5H,2-3H2,1H3,(H,9,10,11)
Key Properties
Melting Point
119-120 °C
CAS Common Chemistry
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 | 214.25 g/mol | CAS Common Chemistry |
| 214.246 g/mol | RDKit | |
| 214.04121318 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=NC(=CS1)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3S/c1-2-13-7(12)3-6-4-14-8(10-6)9-5-11/h4-5H,2-3H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UAGSMUJDTUOTFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | Ethyl 2-(formylamino)-4-thiazoleacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.78 Ų | RDKit |
| LogP | 1.4665000000000001 | RDKit |
| Molar Refractivity | 53.231800000000014 | RDKit |
