X8U
Summary
| Name: | 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid |
| Formula: | C31 H28 N4 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 552.71 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1nc(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6 |
| InChI | InChI | 1.03 | InChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)/b34-24+ |
| InChIKey | InChI | 1.03 | KJRCRYVHSPWAIC-JGRMKTMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCCC(=NNc5sc6ccccc6n5)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC4)C(=O)O |
