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(Αz)-2-Amino-Α-(Methoxyimino)-4-Thiazoleacetic Acid
CAS: 65872-41-5 | C6H7N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65872-41-5
Molecular Formula:
C6H7N3O3S
Molecular Mass:
201.21 g/mol
Names and Synonyms:
(Αz)-2-Amino-Α-(Methoxyimino)-4-Thiazoleacetic Acid
(Z)-2-Amino-α-(methoxyimino)-4-thiazoleacetic acid
4-Thiazoleacetic acid, 2-amino-α-(methoxyimino)-, (αZ)-
4-Thiazoleacetic acid, 2-amino-α-(methoxyimino)-, (Z)-
(αZ)-2-Amino-α-(methoxyimino)-4-thiazoleacetic acid
Thiazoximic acid
(Z)-2-Amino-α-(methoxyimino)-4-thiazoleacetic acid
2-(2-Amino-4-thiazolyl)-(Z)-2-methoxyiminoacetic acid
syn-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic acid
2-(2-Aminothiazol-4-yl)-2-(Z)-methoxyiminoacetic acid
2-(2-Aminothiazole-4-yl)-2-(Z)-methoxyiminoacetic acid
(Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic acid
(Z)-(2-Aminothiazol-4-yl)-α-(methoxyimino)acetic acid
syn-Thiazoximic acid
(Z)-(2-Aminothiazol-4-yl)methoxyiminoacetic acid
(Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic acid
Ansaiwosuan
Identifiers:
SMILES:
CO/N=C(C(=O)O)c1csc(=N)[nH]1
InChI:
InChI=1S/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11)/b9-4-
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 | 201.21 g/mol | CAS Common Chemistry |
| 201.207 g/mol | RDKit | |
| 201.020812084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=NOC)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11)/b9-4- | CAS Common Chemistry |
| InChI Key | InChIKey=NLARCUDOUOQRPB-WTKPLQERSA-N | CAS Common Chemistry |
| Name | (αZ)-2-Amino-α-(methoxyimino)-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.53 Ų | RDKit |
| LogP | -0.009229999999999738 | RDKit |
| Molar Refractivity | 45.7062 | RDKit |
