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Molecule
(Αz)-2-Amino-Α-(Methoxyimino)-4-Thiazoleacetic Acid
CAS: 65872-41-5 · C6H7N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65872-41-5
- Molecular Formula
- C6H7N3O3S
- Molecular Mass
- 201.21 g/mol
Identifiers
CAS Registry Number
65872-41-5
SMILES
CO/N=C(C(=O)O)c1csc(=N)[nH]1
InChI Key
NLARCUDOUOQRPB-WTKPLQERSA-N
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-
Names and Synonyms
- (Αz)-2-Amino-Α-(Methoxyimino)-4-Thiazoleacetic Acid Synonym
- (Z)-2-Amino-α-(methoxyimino)-4-thiazoleacetic acid Synonym
- 4-Thiazoleacetic acid, 2-amino-α-(methoxyimino)-, (αZ)- Synonym
- 4-Thiazoleacetic acid, 2-amino-α-(methoxyimino)-, (Z)- Synonym
- (αZ)-2-Amino-α-(methoxyimino)-4-thiazoleacetic acid Synonym
- Thiazoximic acid Synonym
- (Z)-2-Amino-α-(methoxyimino)-4-thiazoleacetic acid Synonym
- 2-(2-Amino-4-thiazolyl)-(Z)-2-methoxyiminoacetic acid Synonym
- syn-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic acid Synonym
- 2-(2-Aminothiazol-4-yl)-2-(Z)-methoxyiminoacetic acid Synonym
- 2-(2-Aminothiazole-4-yl)-2-(Z)-methoxyiminoacetic acid Synonym
- (Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic acid Synonym
- (Z)-(2-Aminothiazol-4-yl)-α-(methoxyimino)acetic acid Synonym
- syn-Thiazoximic acid Synonym
- (Z)-(2-Aminothiazol-4-yl)methoxyiminoacetic acid Synonym
- (Z)-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic acid Synonym
- Ansaiwosuan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.21 g/mol | CAS Common Chemistry |
| 201.207 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 |
| -0.0092 | RDKit | |
| Molar Refractivity | 45.7062 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 201.020812084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 201.21 g/mol. Edit any field — others recompute live.
