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6-Benzothiazolecarboxylic Acid, 2-Amino-, Ethyl Ester
CAS: 50850-93-6 | C10H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50850-93-6
Molecular Formula:
C10H10N2O2S
Molecular Mass:
222.27 g/mol
Names and Synonyms:
6-Benzothiazolecarboxylic Acid, 2-Amino-, Ethyl Ester
6-Benzothiazolecarboxylic acid, 2-amino-, ethyl ester
2-Amino-6-carbethoxybenzothiazole
Ethyl 2-aminobenzothiazole-6-carboxylate
2-Amino-1,3-benzothiazole-6-carboxylic acid ethyl ester
2-Aminobenzothiazole-6-carboxylic acid ethyl ester
Ethyl 2-aminobenzo[d]thiazole-6-carboxylate
2-Amino-6-ethoxycarbonylbenzothiazole
Identifiers:
SMILES:
CCOC(=O)c1ccc2[nH]c(=N)sc2c1
InChI:
InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12)
Key Properties
Melting Point
241 °C
CAS Common Chemistry
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 | 222.27 g/mol | CAS Common Chemistry |
| 222.269 g/mol | RDKit | |
| 222.04629856 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h3-5H,2H2,1H3,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VYJSGJXWKSDUSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241 °C | CAS Common Chemistry |
| Name | 6-Benzothiazolecarboxylic acid, 2-amino-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.94 Ų | RDKit |
| LogP | 1.88557 | RDKit |
| Molar Refractivity | 57.98690000000001 | RDKit |
