2-{2-[(carboxymethyl)sulfanyl]but-1-en-1-yl}-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium--bromide (1/1)
Chemical Structure Depiction of
2-{2-[(carboxymethyl)sulfanyl]but-1-en-1-yl}-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium--bromide (1/1)
2-{2-[(carboxymethyl)sulfanyl]but-1-en-1-yl}-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium--bromide (1/1)
Compound characteristics
| Compound ID: | 1365-0270 |
| Compound Name: | 2-{2-[(carboxymethyl)sulfanyl]but-1-en-1-yl}-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium--bromide (1/1) |
| Molecular Weight: | 418.37 |
| Molecular Formula: | C16 H20 N O3 S2 |
| Salt: | Br- |
| Smiles: | CC/C(=C\c1[n+](CC)c2cc(ccc2s1)OC)SCC(O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.7608 |
| logD: | 0.7378 |
| logSw: | -3.9543 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 36.932 |
| InChI Key: | YOEPXDGVNDPORP-FMIVXFBMSA-O |