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Molecule
(Αz)-2-(Formylamino)-Α-(Methoxyimino)-4-Thiazoleacetic Acid
CAS: 65872-43-7 · C7H7N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65872-43-7
- Molecular Formula
- C7H7N3O4S
- Molecular Mass
- 229.22 g/mol
Identifiers
CAS Registry Number
65872-43-7
SMILES
CO/N=C(C(=O)O)c1csc(N=CO)n1
InChI Key
NRRJNSWNWIDHOX-YHYXMXQVSA-N
InChI
InChI=1S/C7H7N3O4S/c1-14-10-5(6(12)13)4-2-15-7(9-4)8-3-11/h2-3H,1H3,(H,12,13)(H,8,9,11)/b10-5-
Names and Synonyms
- (Αz)-2-(Formylamino)-Α-(Methoxyimino)-4-Thiazoleacetic Acid Synonym
- 4-Thiazoleacetic acid, 2-(formylamino)-α-(methoxyimino)-, (αZ)- Synonym
- 4-Thiazoleacetic acid, 2-(formylamino)-α-(methoxyimino)-, (Z)- Synonym
- (αZ)-2-(Formylamino)-α-(methoxyimino)-4-thiazoleacetic acid Synonym
- (Z)-2-(2-Formylamino-4-thiazolyl)-2-(methoxyimino)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.22 g/mol | CAS Common Chemistry |
| 229.21699999999998 g/mol | RDKit | |
| 229.217 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=NC(=CS1)C(=NOC)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O4S/c1-14-10-5(6(12)13)4-2-15-7(9-4)8-3-11/h2-3H,1H3,(H,12,13)(H,8,9,11)/b10-5- | CAS Common Chemistry |
| InChI Key | InChIKey=NRRJNSWNWIDHOX-YHYXMXQVSA-N | CAS Common Chemistry |
| Name | (αZ)-2-(Formylamino)-α-(methoxyimino)-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.37 Ų | RDKit |
| 103.84 Ų | chempirical lib | |
| LogP | 0.7960000000000003 | RDKit |
| 0.796 | RDKit | |
| Molar Refractivity | 54.0766 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 229.015726704 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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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 = 229.22 g/mol. Edit any field — others recompute live.
