3-[2-{2-[(5-methoxy-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
Chemical Structure Depiction of
3-[2-{2-[(5-methoxy-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
3-[2-{2-[(5-methoxy-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate
Compound characteristics
| Compound ID: | 0455-0008 |
| Compound Name: | 3-[2-{2-[(5-methoxy-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene}-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate |
| Molecular Weight: | 486.61 |
| Molecular Formula: | C24 H26 N2 O5 S2 |
| Smiles: | CC/C(=C\c1[n+](C)c2cc(ccc2o1)OC)/C=C1/N(CCCS([O-])(=O)=O)c2ccccc2S1 |
| Stereo: | ACHIRAL |
| logP: | 3.6647 |
| logD: | 3.6647 |
| logSw: | -3.9847 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 62.12 |
| InChI Key: | BOFHDMZYLSGIHY-UHFFFAOYSA-N |