3-[2-{2-amino-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-en-1-ylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
Chemical Structure Depiction of
3-[2-{2-amino-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-en-1-ylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
3-[2-{2-amino-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-en-1-ylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
Compound characteristics
| Compound ID: | 0455-0029 |
| Compound Name: | 3-[2-{2-amino-3-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-en-1-ylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate |
| Molecular Weight: | 584.75 |
| Molecular Formula: | C23 H24 N3 O6 S4 |
| Salt: | NH4+ |
| Smiles: | C(CN1/C(=C/C(=C/c2[n+](CCCS([O-])(=O)=O)c3ccccc3s2)N)Sc2ccccc12)CS([O-])(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 0.801 |
| logD: | 0.801 |
| logSw: | -1.8544 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 108.344 |
| InChI Key: | UUAZZQHFSVVUDU-UHFFFAOYSA-M |