3-{4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]quinolin-1(4H)-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]quinolin-1(4H)-yl}propane-1-sulfonate
3-{4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]quinolin-1(4H)-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 4400-0106 |
| Compound Name: | 3-{4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]quinolin-1(4H)-yl}propane-1-sulfonate |
| Molecular Weight: | 412.53 |
| Molecular Formula: | C21 H20 N2 O3 S2 |
| Smiles: | C[n+]1c2ccccc2sc1\C=C1/C=CN(CCCS([O-])(=O)=O)c2ccccc12 |
| Stereo: | ACHIRAL |
| logP: | 2.2886 |
| logD: | 2.2886 |
| logSw: | -2.8344 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 46.786 |
| InChI Key: | RFQFRZFSCRRWKL-UHFFFAOYSA-N |