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Molecule
2-(2-Benzothiazolyloxy)-N-Methyl-N-Phenylacetamide
CAS: 73250-68-7 · C16H14N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73250-68-7
- Molecular Formula
- C16H14N2O2S
- Molecular Mass
- 298.37 g/mol
Identifiers
CAS Registry Number
73250-68-7
SMILES
CN(C(=O)COc1nc2ccccc2s1)c1ccccc1
InChI Key
XIGAUIHYSDTJHW-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3
Names and Synonyms
- 2-(2-Benzothiazolyloxy)-N-Methyl-N-Phenylacetamide Synonym
- Acetamide, 2-(2-benzothiazolyloxy)-N-methyl-N-phenyl- Synonym
- 2-(2-Benzothiazolyloxy)-N-methyl-N-phenylacetamide Synonym
- FOE 1976 Synonym
- Mefenacet Synonym
- NTN 801 Synonym
- Rancho Synonym
- BTMPA Synonym
- 2-(Benzo[d]thiazol-2-yloxy)-N-methyl-N-phenylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.37 g/mol | CAS Common Chemistry |
| 298.367 g/mol | RDKit | |
| 298.36 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N(C=1C=CC=CC1)C)COC2=NC=3C=CC=CC3S2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIGAUIHYSDTJHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134.8 °C | CAS Common Chemistry |
| Name | 2-(2-Benzothiazolyloxy)-N-methyl-N-phenylacetamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.43000000000001 Ų | RDKit |
| 42.43 Ų | RDKit | |
| LogP | 3.3381000000000016 | RDKit |
| 3.3381 | RDKit | |
| Molar Refractivity | 84.96700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 298.077598688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 298.37 g/mol. Edit any field — others recompute live.
