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Molecule
6-Benzothiazolecarboxylic Acid, 2-Amino-, Ethyl Ester
CAS: 50850-93-6 · C10H10N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50850-93-6
- Molecular Formula
- C10H10N2O2S
- Molecular Mass
- 222.27 g/mol
Identifiers
CAS Registry Number
50850-93-6
SMILES
CCOC(=O)c1ccc2[nH]c(=N)sc2c1
InChI Key
VYJSGJXWKSDUSG-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-Benzothiazolecarboxylic Acid, 2-Amino-, Ethyl Ester Synonym
- 6-Benzothiazolecarboxylic acid, 2-amino-, ethyl ester Synonym
- 2-Amino-6-carbethoxybenzothiazole Synonym
- Ethyl 2-aminobenzothiazole-6-carboxylate Synonym
- 2-Amino-1,3-benzothiazole-6-carboxylic acid ethyl ester Synonym
- 2-Aminobenzothiazole-6-carboxylic acid ethyl ester Synonym
- Ethyl 2-aminobenzo[d]thiazole-6-carboxylate Synonym
- 2-Amino-6-ethoxycarbonylbenzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.27 g/mol | CAS Common Chemistry |
| 222.269 g/mol | RDKit | |
| 224.155 g/mol | chempirical lib | |
| 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 |
| 1.8856 | RDKit | |
| Molar Refractivity | 57.98690000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 222.04629856 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 = 222.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O2S.
