3-{5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
3-{5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 3853-0103 |
| Compound Name: | 3-{5-methoxy-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate |
| Molecular Weight: | 392.49 |
| Molecular Formula: | C18 H20 N2 O4 S2 |
| Smiles: | C[n+]1ccccc1/C=C1/N(CCCS([O-])(=O)=O)c2cc(ccc2S1)OC |
| Stereo: | ACHIRAL |
| logP: | 1.6789 |
| logD: | 1.6789 |
| logSw: | -2.3483 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 54.112 |
| InChI Key: | XFJDTDXHLPUJQG-UHFFFAOYSA-N |