3-[2-{[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene}-5-methyl-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
Chemical Structure Depiction of
3-[2-{[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene}-5-methyl-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
3-[2-{[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene}-5-methyl-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
Compound characteristics
| Compound ID: | 6253-0729 |
| Compound Name: | 3-[2-{[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene}-5-methyl-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate |
| Molecular Weight: | 462.61 |
| Molecular Formula: | C21 H22 N2 O4 S3 |
| Smiles: | Cc1ccc2c(c1)N(CCCS([O-])(=O)=O)/C(=C/c1[n+](CCO)c3ccccc3s1)S2 |
| Stereo: | ACHIRAL |
| logP: | 3.0121 |
| logD: | 3.0121 |
| logSw: | -3.3218 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.365 |
| InChI Key: | PMPSHAFDUIOHIO-UHFFFAOYSA-N |