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Molecule
2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-6-Benzothiazolecarboxylic Acid
CAS: 225525-50-8 · C13H14N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 225525-50-8
- Molecular Formula
- C13H14N2O4S
- Molecular Mass
- 294.33 g/mol
Identifiers
CAS Registry Number
225525-50-8
SMILES
CC(C)(C)OC(O)=Nc1nc2ccc(C(=O)O)cc2s1
InChI Key
HMAATCOHUYHORT-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O4S/c1-13(2,3)19-12(18)15-11-14-8-5-4-7(10(16)17)6-9(8)20-11/h4-6H,1-3H3,(H,16,17)(H,14,15,18)
Names and Synonyms
- 2-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-6-Benzothiazolecarboxylic Acid Systematic Name
- 6-Benzothiazolecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]- Synonym
- 2-[[(1,1-Dimethylethoxy)carbonyl]amino]-6-benzothiazolecarboxylic acid Synonym
- 2-tert-Butoxycarbonylaminobenzothiazole-6-carboxylic acid Synonym
- 2-(N-tert-Butoxycarbonylamino)benzothiazole-6-carboxylic acid Synonym
- 2-(tert-Butoxycarbonylamino)-4-benzothiazole-6-carboxylic acid Synonym
- 2-[[(tert-Butoxy)carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.33 g/mol | CAS Common Chemistry |
| 294.332 g/mol | RDKit | |
| 294.325 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=2N=C(SC2C1)NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O4S/c1-13(2,3)19-12(18)15-11-14-8-5-4-7(10(16)17)6-9(8)20-11/h4-6H,1-3H3,(H,16,17)(H,14,15,18) | CAS Common Chemistry |
| InChI Key | InChIKey=HMAATCOHUYHORT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[(1,1-Dimethylethoxy)carbonyl]amino]-6-benzothiazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.01 Ų | RDKit |
| LogP | 3.355100000000001 | RDKit |
| 3.3551 | RDKit | |
| Molar Refractivity | 77.14110000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 294.067427928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 294.33 g/mol. Edit any field — others recompute live.
