3-{2-[(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
3-{2-[(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 4890-0239 |
| Compound Name: | 3-{2-[(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate |
| Molecular Weight: | 446.61 |
| Molecular Formula: | C21 H22 N2 O3 S3 |
| Smiles: | CCN1/C(=C/c2[n+](CCCS([O-])(=O)=O)c3ccccc3s2)Sc2ccc(C)cc12 |
| Stereo: | ACHIRAL |
| logP: | 3.8954 |
| logD: | 3.8954 |
| logSw: | -3.8509 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 45.455 |
| InChI Key: | PKMJWAHECNTXLA-UHFFFAOYSA-N |