3-{2-[(6-chloro-1-ethylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(6-chloro-1-ethylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
3-{2-[(6-chloro-1-ethylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 5984-0259 |
| Compound Name: | 3-{2-[(6-chloro-1-ethylquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate |
| Molecular Weight: | 475.03 |
| Molecular Formula: | C23 H23 Cl N2 O3 S2 |
| Smiles: | CC[n+]1c(/C=C2/N(CCCS([O-])(=O)=O)c3cc(C)ccc3S2)ccc2cc(ccc12)[Cl] |
| Stereo: | ACHIRAL |
| logP: | 4.7276 |
| logD: | 4.7276 |
| logSw: | -4.7068 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 44.602 |
| InChI Key: | DHFJYFPZXZLCOM-UHFFFAOYSA-N |