Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看![2-[5-(4-Methyl-piperazin-1-ylmethyl)-2-nitro-phenylamino]-4-(3-trifluoromethylphenyl)-thiazole-5-carboxylic acid amide 分子结构式](/api/mol/86642855/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CN1CCN(Cc2ccc([N+](=O)[O-])c(Nc3nc(-c4cccc(C(F)(F)F)c4)c(C(N)=O)s3)c2)CC1
- InChIKey
- HALJZPSBIMEUGI-UHFFFAOYSA-N
- 分子式
- C23H23F3N6O3S
- 平均分子量
- 520.5 g/mol
- 单同位素质量
- 520.15044428
COMPUTED
结构计算性质
- XLogP
- 4.6
- 极性表面积
- 149 Ų
- 氢键供体
- 2
- 氢键受体
- 11
- 可旋转键
- 6
- 重原子
- 36
- 形式电荷
- 0
- 复杂度
- 779
ALIASES
名称与别名
2-[5-(4-methyl-piperazin-1-ylmethyl)-2-nitro-phenylamino]-4-(3-trifluoromethylphenyl)-thiazole-5-carboxylic acid amideSCHEMBL2491182
REACTIONS
