T98
概要
| 表記: | 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE |
| 別名: | TANAPROGET |
| 組成式: | C16 H15 N3 O S |
| 電荷: | 0 |
| 化学式量: | 297.375 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 5-(4,4-dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile |
| OpenEye OEToolkits | 1.5.0 | 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methyl-pyrrole-2-carbonitrile |
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 | 10.04 | N#Cc3ccc(c1ccc2NC(=S)OC(c2c1)(C)C)n3C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N |
| SMILES | CACTVS | 3.341 | Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(c2cc(ccc2NC(=S)O1)c3ccc(n3C)C#N)C |
| InChI | InChI | 1.03 | InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21) |
| InChIKey | InChI | 1.03 | PYVFWTPEBMRKSR-UHFFFAOYSA-N |
