A1EO8
Summary
| Name: | (2~{Z})-3-ethyl-2-[(~{E})-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole |
| Formula: | C21 H21 N2 S2 |
| Formal charge: | 1 |
| Formula weight: | 365.535 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{Z})-3-ethyl-2-[(~{E})-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1 |
| InChIKey | InChI | 1.06 | JGLWGLKNDHZFAP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(\Sc2ccccc12)=C\C=C\c3sc4ccccc4[n+]3CC |
| SMILES | CACTVS | 3.385 | CCN1C(Sc2ccccc12)=CC=Cc3sc4ccccc4[n+]3CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[n+]1c2ccccc2sc1/C=C/C=C\3/N(c4ccccc4S3)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC[n+]1c2ccccc2sc1C=CC=C3N(c4ccccc4S3)CC |
