Y9W
Summary
| Name: | 2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol |
| Formula: | C17 H13 N3 O S |
| Formal charge: | 0 |
| Formula weight: | 307.37 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19)/b5-3+ |
| InChIKey | InChI | 1.06 | SNWJZYJBIVWGKZ-HWKANZROSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ccc(cn1)C#C/C=C/c2sc3cc(O)ccc3n2 |
| SMILES | CACTVS | 3.385 | CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1ccc(cn1)C#C/C=C/c2nc3ccc(cc3s2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1ccc(cn1)C#CC=Cc2nc3ccc(cc3s2)O |
