3-(5-acetamido-2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Chemical Structure Depiction of
3-(5-acetamido-2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
3-(5-acetamido-2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Compound characteristics
| Compound ID: | 2324-0175 |
| Compound Name: | 3-(5-acetamido-2-{2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate |
| Molecular Weight: | 573.75 |
| Molecular Formula: | C27 H31 N3 O5 S3 |
| Smiles: | CC/C(=C\c1[n+](CCCS([O-])(=O)=O)c2cc(ccc2s1)NC(C)=O)/C=C1/N(CC)c2cc(ccc2S1)OC |
| Stereo: | ACHIRAL |
| logP: | 4.3877 |
| logD: | 4.3877 |
| logSw: | -4.2756 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 76.261 |
| InChI Key: | DFIYIBCZCBKBDV-UHFFFAOYSA-N |