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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
Names and Synonyms:
2-(Formylamino)-4-Thiazoleacetic Acid
4-Thiazoleacetic acid, 2-(formylamino)-
2-(Formylamino)-4-thiazoleacetic acid
SQ 28113
2-Formylamino-4-thiazolylacetic acid
[2-(Formylamino)-1,3-thiazol-4-yl]acetic acid
2-Formylamino-4-thiazoleacetic acid
2-(2-Formylaminothiazol-4-yl)-acetic acid
2-(2-Formamido-1,3-thiazol-4-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1csc(N=CO)n1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.19 g/mol | CAS Common Chemistry |
| 186.192 g/mol | RDKit | |
| 186.009913052 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 |
| LogP | 0.988 | RDKit |
| Molar Refractivity | 44.23460000000001 | RDKit |
