3-{2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-8-methylquinolin-1(2H)-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-8-methylquinolin-1(2H)-yl}propane-1-sulfonate
3-{2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-8-methylquinolin-1(2H)-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 4400-0125 |
| Compound Name: | 3-{2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-8-methylquinolin-1(2H)-yl}propane-1-sulfonate |
| Molecular Weight: | 440.58 |
| Molecular Formula: | C23 H24 N2 O3 S2 |
| Smiles: | CC[n+]1c2ccccc2sc1\C=C1/C=Cc2cccc(C)c2N1CCCS([O-])(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.1927 |
| logD: | 4.1927 |
| logSw: | -4.1826 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 46.245 |
| InChI Key: | KXEZHCBCTPAZRF-UHFFFAOYSA-N |