| PDB CCD ID: | QW4 |
| Number of entries in FURNA: | 3 |
| Chemical formula: | C21 H19 N2 O S |
| InChI: | InChI=1S/C21H19N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-13H,14H2,1-2H3/q+1 |
| InChIKey: | MNJLWFGXGDINRC-UHFFFAOYSA-N |
| SMILES: | CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc4)C; CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cccc4)C; CN1C=CC(=Cc2sc3ccccc3[n+]2CC(C)=O)c4ccccc14; C=3N(C)c4ccccc4\C(=C\c1[n+](CC(C)=O)c2c(s1)cccc2)C=3; CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14 |
| Name: | 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium |
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