3-{5-methoxy-2-[2-(methylsulfanyl)but-1-en-1-yl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl}propane-1-sulfonate
Chemical Structure Depiction of
3-{5-methoxy-2-[2-(methylsulfanyl)but-1-en-1-yl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl}propane-1-sulfonate
3-{5-methoxy-2-[2-(methylsulfanyl)but-1-en-1-yl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl}propane-1-sulfonate
Compound characteristics
| Compound ID: | 0456-0007 |
| Compound Name: | 3-{5-methoxy-2-[2-(methylsulfanyl)but-1-en-1-yl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl}propane-1-sulfonate |
| Molecular Weight: | 443.62 |
| Molecular Formula: | C18 H21 N O4 S4 |
| Smiles: | CC/C(=C\c1[n+](CCCS([O-])(=O)=O)c2c(cc(c3ccsc23)OC)s1)SC |
| Stereo: | ACHIRAL |
| logP: | 3.3821 |
| logD: | 3.3821 |
| logSw: | -3.6262 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 52.471 |
| InChI Key: | IZTLGIIUMNPMMF-UHFFFAOYSA-N |