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Ethyl (Αz)-2-Amino-Α-(Hydroxyimino)-4-Thiazoleacetate
CAS: 64485-82-1 | C7H9N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64485-82-1
Molecular Formula:
C7H9N3O3S
Molecular Mass:
215.23 g/mol
Names and Synonyms:
Ethyl (Αz)-2-Amino-Α-(Hydroxyimino)-4-Thiazoleacetate
4-Thiazoleacetic acid, 2-amino-α-(hydroxyimino)-, ethyl ester, (αZ)-
4-Thiazoleacetic acid, 2-amino-α-(hydroxyimino)-, ethyl ester, (Z)-
Ethyl (αZ)-2-amino-α-(hydroxyimino)-4-thiazoleacetate
Ethyl 2-(2-aminothiazol-4-yl)-(Z)-2-(hydroxyimino)acetate
Ethyl (Z)-2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetate
Identifiers:
SMILES:
CCOC(=O)/C(=NO)c1csc(=N)[nH]1
InChI:
InChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5-
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 | 215.23 g/mol | CAS Common Chemistry |
| 215.23400000000004 g/mol | RDKit | |
| 215.036462148 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=NO)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5- | CAS Common Chemistry |
| InChI Key | InChIKey=BTEPYCPXBCCSDL-YHYXMXQVSA-N | CAS Common Chemistry |
| Name | Ethyl (αZ)-2-amino-α-(hydroxyimino)-4-thiazoleacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.53 Ų | RDKit |
| LogP | 0.2970700000000001 | RDKit |
| Molar Refractivity | 49.4809 | RDKit |
