2-{[3-(2-carboxyethyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium--iodide (1/1)
Chemical Structure Depiction of
2-{[3-(2-carboxyethyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium--iodide (1/1)
2-{[3-(2-carboxyethyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium--iodide (1/1)
Compound characteristics
| Compound ID: | 4400-0131 |
| Compound Name: | 2-{[3-(2-carboxyethyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium--iodide (1/1) |
| Molecular Weight: | 510.41 |
| Molecular Formula: | C20 H19 N2 O2 S2 |
| Salt: | I- |
| Smiles: | CC[n+]1c2ccccc2sc1/C=C1/N(CCC(O)=O)c2ccccc2S1 |
| Stereo: | ACHIRAL |
| logP: | 4.2938 |
| logD: | 1.7869 |
| logSw: | -4.0781 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 30.7798 |
| InChI Key: | ATKYDGRTBMZFLG-UHFFFAOYSA-O |