3-{5-chloro-2-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{5-chloro-2-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
3-{5-chloro-2-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 4311-2226 |
| Compound Name: | 3-{5-chloro-2-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3(2H)-yl}propane-1-sulfonate |
| Molecular Weight: | 481.05 |
| Molecular Formula: | C21 H21 Cl N2 O3 S3 |
| Smiles: | CC[n+]1c2ccc(C)cc2sc1/C=C1/N(CCCS([O-])(=O)=O)c2cc(ccc2S1)[Cl] |
| Stereo: | ACHIRAL |
| logP: | 4.4968 |
| logD: | 4.4968 |
| logSw: | -4.4587 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 45.455 |
| InChI Key: | FXAQJWKWGWIAKX-UHFFFAOYSA-N |