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Molecule
Ethyl (Αz)-2-Amino-Α-(Hydroxyimino)-4-Thiazoleacetate
CAS: 64485-82-1 · C7H9N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64485-82-1
- Molecular Formula
- C7H9N3O3S
- Molecular Mass
- 215.23 g/mol
Identifiers
CAS Registry Number
64485-82-1
SMILES
CCOC(=O)/C(=NO)c1csc(=N)[nH]1
InChI Key
BTEPYCPXBCCSDL-YHYXMXQVSA-N
InChI
InChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5-
Names and Synonyms
- Ethyl (Αz)-2-Amino-Α-(Hydroxyimino)-4-Thiazoleacetate Synonym
- 4-Thiazoleacetic acid, 2-amino-α-(hydroxyimino)-, ethyl ester, (αZ)- Synonym
- 4-Thiazoleacetic acid, 2-amino-α-(hydroxyimino)-, ethyl ester, (Z)- Synonym
- Ethyl (αZ)-2-amino-α-(hydroxyimino)-4-thiazoleacetate Synonym
- Ethyl 2-(2-aminothiazol-4-yl)-(Z)-2-(hydroxyimino)acetate Synonym
- Ethyl (Z)-2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.23 g/mol | CAS Common Chemistry |
| 215.23400000000004 g/mol | RDKit | |
| 215.234 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=NO)C=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5- | CAS Common Chemistry |
| InChI Key | InChIKey=BTEPYCPXBCCSDL-YHYXMXQVSA-N | CAS Common Chemistry |
| Name | Ethyl (αZ)-2-amino-α-(hydroxyimino)-4-thiazoleacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.53 Ų | RDKit |
| LogP | 0.2970700000000001 | RDKit |
| 0.2971 | RDKit | |
| Molar Refractivity | 49.4809 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 215.036462148 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 = 215.23 g/mol. Edit any field — others recompute live.
