AWH
概要
| 表記: | 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid |
| 別名: | 3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid |
| 組成式: | C20 H16 N2 O6 S |
| 電荷: | 0 |
| 化学式量: | 412.416 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 3-[(Z)-{(5Z)-5-[2-(carboxymethoxy)benzylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene}amino]benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)COc1ccccc1\C=C3/S/C(=N\c2cccc(C(=O)O)c2)N(C3=O)C |
| InChI | InChI | 1.03 | InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20- |
| InChIKey | InChI | 1.03 | ZRWLYRDALGQUID-PTWQKYQPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)C(/SC1=Nc2cccc(c2)C(O)=O)=C/c3ccccc3OCC(O)=O |
| SMILES | CACTVS | 3.385 | CN1C(=O)C(SC1=Nc2cccc(c2)C(O)=O)=Cc3ccccc3OCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN\1C(=O)/C(=C/c2ccccc2OCC(=O)O)/S/C1=N\c3cccc(c3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN1C(=O)C(=Cc2ccccc2OCC(=O)O)SC1=Nc3cccc(c3)C(=O)O |
