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Molecule
Ethyl 2-(Formylamino)-Α-Oxo-4-Thiazoleacetate
CAS: 64987-03-7 · C8H8N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64987-03-7
- Molecular Formula
- C8H8N2O4S
- Molecular Mass
- 228.23 g/mol
Identifiers
CAS Registry Number
64987-03-7
SMILES
CCOC(=O)C(=O)c1csc(N=CO)n1
InChI Key
NTACMHVXGGGRQU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)
Names and Synonyms
- Ethyl 2-(Formylamino)-Α-Oxo-4-Thiazoleacetate Synonym
- Ethyl 2-(2-formylaminothiazol-4-yl)glyoxylate Synonym
- 4-Thiazoleacetic acid, 2-(formylamino)-α-oxo-, ethyl ester Synonym
- Ethyl 2-(formylamino)-α-oxo-4-thiazoleacetate Synonym
- Ethyl 2-(2-formylamino-1,3-thiazol-4-yl)-2-oxoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.23 g/mol | CAS Common Chemistry |
| 228.22899999999998 g/mol | RDKit | |
| 228.229 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=NC(=CS1)C(=O)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NTACMHVXGGGRQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-(formylamino)-α-oxo-4-thiazoleacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.85000000000001 Ų | RDKit |
| 88.85 Ų | RDKit | |
| 88.32 Ų | chempirical lib | |
| LogP | 1.1067 | RDKit |
| Molar Refractivity | 53.85830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 228.020477736 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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| 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.
External Resources
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MW = 228.23 g/mol. Edit any field — others recompute live.
