V5C
概要
| 表記: | (2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide |
| 組成式: | C11 H13 N3 O S |
| 電荷: | 0 |
| 化学式量: | 235.305 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 | (2E)-N-(2-cyanoethyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide |
| OpenEye OEToolkits | 2.0.7 | (~{E})-~{N}-(2-cyanoethyl)-~{N}-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide |
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 | Cc1nc(/C=C/C(=O)N(C)CCC#N)cs1 |
| InChI | InChI | 1.06 | InChI=1S/C11H13N3OS/c1-9-13-10(8-16-9)4-5-11(15)14(2)7-3-6-12/h4-5,8H,3,7H2,1-2H3/b5-4+ |
| InChIKey | InChI | 1.06 | KVNDRCGLFPVTJC-SNAWJCMRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CCC#N)C(=O)\C=C\c1csc(C)n1 |
| SMILES | CACTVS | 3.385 | CN(CCC#N)C(=O)C=Cc1csc(C)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc(cs1)/C=C/C(=O)N(C)CCC#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc(cs1)C=CC(=O)N(C)CCC#N |
