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Molecule
2-Amino-4-Thiazoleacetic Acid
CAS: 29676-71-9 · C5H6N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29676-71-9
- Molecular Formula
- C5H6N2O2S
- Molecular Mass
- 158.18 g/mol
Identifiers
CAS Registry Number
29676-71-9
SMILES
N=c1[nH]c(CC(=O)O)cs1
InChI Key
DYCLHZPOADTVKK-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)
Names and Synonyms
- 2-Amino-4-Thiazoleacetic Acid Synonym
- 4-Thiazoleacetic acid, 2-amino- Synonym
- 2-Amino-4-thiazoleacetic acid Synonym
- 2-Aminothiazole-4-acetic acid Synonym
- 2-Amino-4-thiazolylacetic acid Synonym
- SQ 272 Synonym
- (2-Amino-4-thiazoyl)acetic acid Synonym
- 2-(2-Amino-4-thiazolyl)acetic acid Synonym
- (2-Amino-1,3-thiazol-4-yl)acetic acid Synonym
- 2-Aminothiazol-4-acetic acid Synonym
- 2-(2-Amino-4-thiazole)acetic acid Synonym
- 2-(2-Amino-1,3-thiazol-4-yl)acetic acid Synonym
- 2-(2-Azaniumyl-1,3-thiazol-4-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.18 g/mol | CAS Common Chemistry |
| 158.182 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1N=C(SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DYCLHZPOADTVKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.94 Ų | RDKit |
| LogP | 0.18276999999999988 | RDKit |
| 0.1828 | RDKit | |
| Molar Refractivity | 35.864200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 158.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 158.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O2S.
