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Molecule
(Αz)-5-Amino-Α-(Methoxyimino)-1,2,4-Thiadiazole-3-Acetic Acid
CAS: 72217-12-0 · C5H6N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72217-12-0
- Molecular Formula
- C5H6N4O3S
- Molecular Mass
- 202.20 g/mol
Identifiers
CAS Registry Number
72217-12-0
SMILES
CO/N=C(C(=O)O)c1nc(=N)s[nH]1
InChI Key
OSIJZKVBQPTIMT-WAPJZHGLSA-N
InChI
InChI=1S/C5H6N4O3S/c1-12-8-2(4(10)11)3-7-5(6)13-9-3/h1H3,(H,10,11)(H2,6,7,9)/b8-2-
Names and Synonyms
- (Αz)-5-Amino-Α-(Methoxyimino)-1,2,4-Thiadiazole-3-Acetic Acid Synonym
- 1,2,4-Thiadiazole-3-acetic acid, 5-amino-α-(methoxyimino)-, (αZ)- Synonym
- 1,2,4-Thiadiazole-3-acetic acid, 5-amino-α-(methoxyimino)-, (Z)- Synonym
- (αZ)-5-Amino-α-(methoxyimino)-1,2,4-thiadiazole-3-acetic acid Synonym
- 2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-[(Z)-methoxyimino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.20 g/mol | CAS Common Chemistry |
| 202.195 g/mol | RDKit | |
| 203.196 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(=NOC)C1=NSC(=N1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N4O3S/c1-12-8-2(4(10)11)3-7-5(6)13-9-3/h1H3,(H,10,11)(H2,6,7,9)/b8-2- | CAS Common Chemistry |
| InChI Key | InChIKey=OSIJZKVBQPTIMT-WAPJZHGLSA-N | CAS Common Chemistry |
| Name | (αZ)-5-Amino-α-(methoxyimino)-1,2,4-thiadiazole-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.41999999999999 Ų | RDKit |
| 111.42 Ų | RDKit | |
| 120.58 Ų | chempirical lib | |
| LogP | -0.6142299999999998 | RDKit |
| -0.6142 | RDKit | |
| Molar Refractivity | 43.5012 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 202.016061052 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 |
|---|
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 = 202.20 g/mol. Edit any field — others recompute live.
