4ED
Summary
| Name: | 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole |
| Formula: | C16 H14 N2 S |
| Formal charge: | 0 |
| Formula weight: | 266.361 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole |
| OpenEye OEToolkits | 1.9.2 | 5,6-dimethyl-2-[(E)-2-pyridin-3-ylethenyl]-1,3-benzothiazole |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccncc1\C=C\c3nc2cc(C)c(cc2s3)C |
| InChI | InChI | 1.03 | InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+ |
| InChIKey | InChI | 1.03 | RPEVBUFPLMBCTD-AATRIKPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C |
| SMILES | CACTVS | 3.385 | Cc1cc2sc(C=Cc3cccnc3)nc2cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc2c(cc1C)sc(n2)/C=C/c3cccnc3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc2c(cc1C)sc(n2)C=Cc3cccnc3 |
