3-(2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}naphtho[1,2-d][1,3]thiazol-1-ium-1-yl)propane-1-sulfonate
Chemical Structure Depiction of
3-(2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}naphtho[1,2-d][1,3]thiazol-1-ium-1-yl)propane-1-sulfonate
3-(2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}naphtho[1,2-d][1,3]thiazol-1-ium-1-yl)propane-1-sulfonate
Compound characteristics
| Compound ID: | 0455-0022 |
| Compound Name: | 3-(2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}naphtho[1,2-d][1,3]thiazol-1-ium-1-yl)propane-1-sulfonate |
| Molecular Weight: | 566.76 |
| Molecular Formula: | C29 H30 N2 O4 S3 |
| Smiles: | CC/C(=C\c1[n+](CCCS([O-])(=O)=O)c2c3ccccc3ccc2s1)/C=C1/N(CC)c2cc(ccc2S1)OC |
| Stereo: | ACHIRAL |
| logP: | 6.0284 |
| logD: | 6.0284 |
| logSw: | -6.512 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 52.504 |
| InChI Key: | KXCGSQMCYUGTHP-UHFFFAOYSA-N |