A1EFL
Summary
| Name: | (2~{R})-1-fluoranyl-3-[[2-[(~{E})-2-[5-[6-(methylamino)pyridin-3-yl]pyridin-2-yl]ethenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol |
| Formula: | C23 H21 F N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 436.502 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-1-fluoranyl-3-[[2-[(~{E})-2-[5-[6-(methylamino)pyridin-3-yl]pyridin-2-yl]ethenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H21FN4O2S/c1-25-22-8-3-16(13-27-22)15-2-4-17(26-12-15)5-9-23-28-20-7-6-19(10-21(20)31-23)30-14-18(29)11-24/h2-10,12-13,18,29H,11,14H2,1H3,(H,25,27)/b9-5+/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | XQKIHSWMPMZBNJ-YXOJNZSOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ccc(cn1)c2ccc(\C=C\c3sc4cc(OC[C@@H](O)CF)ccc4n3)nc2 |
| SMILES | CACTVS | 3.385 | CNc1ccc(cn1)c2ccc(C=Cc3sc4cc(OC[CH](O)CF)ccc4n3)nc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1ccc(cn1)c2ccc(nc2)/C=C/c3nc4ccc(cc4s3)OC[C@H](CF)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1ccc(cn1)c2ccc(nc2)C=Cc3nc4ccc(cc4s3)OCC(CF)O |
