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Molecule
2-(Formylamino)-4-Thiazoleacetic Acid
CAS: 75890-68-5 · C6H6N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75890-68-5
- Molecular Formula
- C6H6N2O3S
- Molecular Mass
- 186.19 g/mol
Identifiers
CAS Registry Number
75890-68-5
SMILES
O=C(O)Cc1csc(N=CO)n1
InChI Key
MXBRIEOXXKWWCE-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O3S/c9-3-7-6-8-4(2-12-6)1-5(10)11/h2-3H,1H2,(H,10,11)(H,7,8,9)
Names and Synonyms
- 2-(Formylamino)-4-Thiazoleacetic Acid Systematic Name
- 4-Thiazoleacetic acid, 2-(formylamino)- Synonym
- 2-(Formylamino)-4-thiazoleacetic acid Synonym
- SQ 28113 Synonym
- 2-Formylamino-4-thiazolylacetic acid Synonym
- [2-(Formylamino)-1,3-thiazol-4-yl]acetic acid Synonym
- 2-Formylamino-4-thiazoleacetic acid Synonym
- 2-(2-Formylaminothiazol-4-yl)-acetic acid Synonym
- 2-(2-Formamido-1,3-thiazol-4-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.19 g/mol | CAS Common Chemistry |
| 186.192 g/mol | RDKit | |
| Canonical SMILES | O=CNC1=NC(=CS1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O3S/c9-3-7-6-8-4(2-12-6)1-5(10)11/h2-3H,1H2,(H,10,11)(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MXBRIEOXXKWWCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Formylamino)-4-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| 82.25 Ų | chempirical lib | |
| LogP | 0.988 | RDKit |
| Molar Refractivity | 44.23460000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 186.009913052 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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20
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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 = 186.19 g/mol. Edit any field — others recompute live.
