3-{2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]quinolin-1(2H)-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]quinolin-1(2H)-yl}propane-1-sulfonate
3-{2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]quinolin-1(2H)-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 4400-0001 |
| Compound Name: | 3-{2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]quinolin-1(2H)-yl}propane-1-sulfonate |
| Molecular Weight: | 412.53 |
| Molecular Formula: | C21 H20 N2 O3 S2 |
| Smiles: | C[n+]1c2ccccc2sc1\C=C1/C=Cc2ccccc2N1CCCS([O-])(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.1021 |
| logD: | 3.1021 |
| logSw: | -3.4188 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 46.173 |
| InChI Key: | OQGZNQYDKBMZGE-UHFFFAOYSA-N |