V9S
Summary
| Name: | 6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid |
| Formula: | C35 H31 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 617.717 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(2-phenylethoxy)-6-[(8~{E})-8-[[4-[(phenylmethyl)carbamoyl]-1,3-thiazol-2-yl]hydrazinylidene]-6,7-dihydro-5~{H}-naphthalen-2-yl]pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | s5c(N/N=C4/c3c(ccc(c1ccc(c(C(O)=O)n1)OCCc2ccccc2)c3)CCC4)nc(c5)C(NCc6ccccc6)=O |
| InChI | InChI | 1.03 | InChI=1S/C35H31N5O4S/c41-33(36-21-24-10-5-2-6-11-24)30-22-45-35(38-30)40-39-29-13-7-12-25-14-15-26(20-27(25)29)28-16-17-31(32(37-28)34(42)43)44-19-18-23-8-3-1-4-9-23/h1-6,8-11,14-17,20,22H,7,12-13,18-19,21H2,(H,36,41)(H,38,40)(H,42,43)/b39-29+ |
| InChIKey | InChI | 1.03 | LPGFMHLHQPZQLK-YWIBTEMISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=N/Nc5scc(n5)C(=O)NCc6ccccc6)\c4c3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1nc(ccc1OCCc2ccccc2)c3ccc4CCCC(=NNc5scc(n5)C(=O)NCc6ccccc6)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCOc2ccc(nc2C(=O)O)c3ccc4c(c3)/C(=N/Nc5nc(cs5)C(=O)NCc6ccccc6)/CCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCOc2ccc(nc2C(=O)O)c3ccc4c(c3)C(=NNc5nc(cs5)C(=O)NCc6ccccc6)CCC4 |
