3-ethyl-2-(2-{[3-ethyl-5-(methoxycarbonyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-5-(methoxycarbonyl)-1,3-benzothiazol-3-ium
Chemical Structure Depiction of
3-ethyl-2-(2-{[3-ethyl-5-(methoxycarbonyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-5-(methoxycarbonyl)-1,3-benzothiazol-3-ium
3-ethyl-2-(2-{[3-ethyl-5-(methoxycarbonyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-5-(methoxycarbonyl)-1,3-benzothiazol-3-ium
Compound characteristics
| Compound ID: | 2324-0064 |
| Compound Name: | 3-ethyl-2-(2-{[3-ethyl-5-(methoxycarbonyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}but-1-en-1-yl)-5-(methoxycarbonyl)-1,3-benzothiazol-3-ium |
| Molecular Weight: | 636.57 |
| Molecular Formula: | C27 H29 N2 O4 S2 |
| Salt: | I- |
| Smiles: | CC/C(=C\c1[n+](CC)c2cc(ccc2s1)C(=O)OC)/C=C1/N(CC)c2cc(ccc2S1)C(=O)OC |
| Stereo: | ACHIRAL |
| logP: | 7.2161 |
| logD: | 7.2161 |
| logSw: | -5.5767 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 44.49 |
| InChI Key: | QGFASKMDATYGRT-UHFFFAOYSA-N |