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Molecule
Ethyl 2-Amino-4-Thiazoleacetate
CAS: 53266-94-7 · C7H10N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53266-94-7
- Molecular Formula
- C7H10N2O2S
- Molecular Mass
- 186.24 g/mol
Identifiers
CAS Registry Number
53266-94-7
SMILES
CCOC(=O)Cc1csc(=N)[nH]1
InChI Key
SHQNGLYXRFCPGZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9)
Names and Synonyms
- Ethyl 2-Amino-4-Thiazoleacetate Synonym
- 4-Thiazoleacetic acid, 2-amino-, ethyl ester Synonym
- (2-Amino-thiazole-4-yl)acetic acid ethyl ester Synonym
- Ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate Synonym
- Ethyl (2-amino-1,3-thiazol-4-yl)acetate Synonym
- Ethyl 2-amino-4-thiazoleacetate Synonym
- Ethyl 2-aminothiazol-4-ylacetate Synonym
- 2-Amino-4-(carbethoxymethyl)thiazole Synonym
- 2-Amino-4-thiazoleacetic acid ethyl ester Synonym
- (2-Amino-1,3-thiazol-4-yl)acetic acid ethyl ester Synonym
- Ethyl 2-(2-aminothiazol-4-yl)acetate Synonym
- (2-Amino-4-thiazolyl)acetic acid ethyl ester Synonym
- 2-(2-Aminothiazol-4-yl)acetic acid ethyl ester Synonym
- 2-Amino-4-[(ethoxycarbonyl)methyl]thiazole Synonym
- 2-Amino-4-(ethoxycarbonylmethyl)-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.24 g/mol | CAS Common Chemistry |
| 186.23600000000002 g/mol | RDKit | |
| 186.236 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SHQNGLYXRFCPGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | Ethyl 2-amino-4-thiazoleacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.94 Ų | RDKit |
| LogP | 0.6612700000000001 | RDKit |
| 0.6613 | RDKit | |
| Molar Refractivity | 44.86140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 186.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 186.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O2S.
