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(Αz)-2-(Formylamino)-Α-(Methoxyimino)-4-Thiazoleacetic Acid
CAS: 65872-43-7 | C7H7N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65872-43-7
Molecular Formula:
C7H7N3O4S
Molecular Mass:
229.22 g/mol
Names and Synonyms:
(Αz)-2-(Formylamino)-Α-(Methoxyimino)-4-Thiazoleacetic Acid
4-Thiazoleacetic acid, 2-(formylamino)-α-(methoxyimino)-, (αZ)-
4-Thiazoleacetic acid, 2-(formylamino)-α-(methoxyimino)-, (Z)-
(αZ)-2-(Formylamino)-α-(methoxyimino)-4-thiazoleacetic acid
(Z)-2-(2-Formylamino-4-thiazolyl)-2-(methoxyimino)acetic acid
Identifiers:
SMILES:
CO/N=C(C(=O)O)c1csc(N=CO)n1
InChI:
InChI=1S/C7H7N3O4S/c1-14-10-5(6(12)13)4-2-15-7(9-4)8-3-11/h2-3H,1H3,(H,12,13)(H,8,9,11)/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 | 229.22 g/mol | CAS Common Chemistry |
| 229.21699999999998 g/mol | RDKit | |
| 229.015726704 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=NC(=CS1)C(=NOC)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O4S/c1-14-10-5(6(12)13)4-2-15-7(9-4)8-3-11/h2-3H,1H3,(H,12,13)(H,8,9,11)/b10-5- | CAS Common Chemistry |
| InChI Key | InChIKey=NRRJNSWNWIDHOX-YHYXMXQVSA-N | CAS Common Chemistry |
| Name | (αZ)-2-(Formylamino)-α-(methoxyimino)-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.37 Ų | RDKit |
| LogP | 0.7960000000000003 | RDKit |
| Molar Refractivity | 54.0766 | RDKit |
