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Molecule
Ethyl 2-(Formylamino)-4-Thiazoleacetate
CAS: 64987-05-9 · C8H10N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64987-05-9
- Molecular Formula
- C8H10N2O3S
- Molecular Mass
- 214.25 g/mol
Identifiers
CAS Registry Number
64987-05-9
SMILES
CCOC(=O)Cc1csc(N=CO)n1
InChI Key
UAGSMUJDTUOTFP-UHFFFAOYSA-N
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)
Names and Synonyms
- Ethyl 2-(Formylamino)-4-Thiazoleacetate Synonym
- 4-Thiazoleacetic acid, 2-(formylamino)-, ethyl ester Synonym
- Ethyl 2-(formylamino)-4-thiazoleacetate Synonym
- 4-(Carbethoxymethyl)-2-formamidothiazole Synonym
- Ethyl 2-(formylamino)-4-thiazolacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.25 g/mol | CAS Common Chemistry |
| 214.246 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 |
| 71.25 Ų | chempirical lib | |
| LogP | 1.4665000000000001 | RDKit |
| 1.4665 | RDKit | |
| Molar Refractivity | 53.231800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 214.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 214.25 g/mol. Edit any field — others recompute live.
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