3-{2-[(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{2-[(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
3-{2-[(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 6253-0030 |
| Compound Name: | 3-{2-[(3,5-dimethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate |
| Molecular Weight: | 432.58 |
| Molecular Formula: | C20 H20 N2 O3 S3 |
| Smiles: | Cc1ccc2c(c1)N(C)/C(=C/c1[n+](CCCS([O-])(=O)=O)c3ccccc3s1)S2 |
| Stereo: | ACHIRAL |
| logP: | 3.4225 |
| logD: | 3.4225 |
| logSw: | -3.7831 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 45.496 |
| InChI Key: | OMBMQPCQMUOVAC-UHFFFAOYSA-N |