3-{5-chloro-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{5-chloro-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
3-{5-chloro-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 5984-0350 |
| Compound Name: | 3-{5-chloro-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate |
| Molecular Weight: | 396.91 |
| Molecular Formula: | C17 H17 Cl N2 O3 S2 |
| Smiles: | C[n+]1ccccc1/C=C1/N(CCCS([O-])(=O)=O)c2cc(ccc2S1)[Cl] |
| Stereo: | ACHIRAL |
| logP: | 1.9476 |
| logD: | 1.9476 |
| logSw: | -2.5748 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 46.569 |
| InChI Key: | YGCVKCLOVYOQPU-UHFFFAOYSA-N |