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Molecule
(Αz)-5-Amino-Α-(Ethoxyimino)-1,2,4-Thiadiazole-3-Acetic Acid
CAS: 75028-24-9 · C6H8N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75028-24-9
- Molecular Formula
- C6H8N4O3S
- Molecular Mass
- 216.22 g/mol
Identifiers
CAS Registry Number
75028-24-9
SMILES
CCO/N=C(C(=O)O)c1nc(=N)s[nH]1
InChI Key
UFTDZEXQFNFPFR-OQFOIZHKSA-N
InChI
InChI=1S/C6H8N4O3S/c1-2-13-9-3(5(11)12)4-8-6(7)14-10-4/h2H2,1H3,(H,11,12)(H2,7,8,10)/b9-3-
Names and Synonyms
- (Αz)-5-Amino-Α-(Ethoxyimino)-1,2,4-Thiadiazole-3-Acetic Acid Systematic Name
- 1,2,4-Thiadiazole-3-acetic acid, 5-amino-α-(ethoxyimino)-, (αZ)- Synonym
- 1,2,4-Thiadiazole-3-acetic acid, 5-amino-α-(ethoxyimino)-, (Z)- Synonym
- (αZ)-5-Amino-α-(ethoxyimino)-1,2,4-thiadiazole-3-acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.22 g/mol | CAS Common Chemistry |
| 216.222 g/mol | RDKit | |
| 217.223 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(=NOCC)C1=NSC(=N1)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N4O3S/c1-2-13-9-3(5(11)12)4-8-6(7)14-10-4/h2H2,1H3,(H,11,12)(H2,7,8,10)/b9-3- | CAS Common Chemistry |
| InChI Key | InChIKey=UFTDZEXQFNFPFR-OQFOIZHKSA-N | CAS Common Chemistry |
| Name | (αZ)-5-Amino-α-(ethoxyimino)-1,2,4-thiadiazole-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.41999999999999 Ų | RDKit |
| 111.42 Ų | RDKit | |
| 120.58 Ų | chempirical lib | |
| LogP | -0.22413000000000027 | RDKit |
| -0.2241 | RDKit | |
| Molar Refractivity | 48.1182 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 216.031711116 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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| 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 = 216.22 g/mol. Edit any field — others recompute live.
