912
概要
表記: | (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide |
組成式: | C25 H29 Cl N4 O3 S |
電荷: | 0 |
化学式量: | 501.041 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 2.0.6 | (2~{Z})-~{N}-(2-chloranyl-6-methyl-phenyl)-2-[3-[(4-methyl-4-oxidanyl-cyclohexyl)carbamoyl]phenyl]imino-1,3-thiazolidine-5-carboxamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H29ClN4O3S/c1-15-5-3-8-19(26)21(15)30-23(32)20-14-27-24(34-20)29-18-7-4-6-16(13-18)22(31)28-17-9-11-25(2,33)12-10-17/h3-8,13,17,20,33H,9-12,14H2,1-2H3,(H,27,29)(H,28,31)(H,30,32)/t17-,20-,25-/m1/s1 |
InChIKey | InChI | 1.03 | NVYXPDJGZNQIHE-FLPMJASOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)[C@H]2CNC(S2)=Nc3cccc(c3)C(=O)N[C@H]4CC[C@](C)(O)CC4 |
SMILES | CACTVS | 3.385 | Cc1cccc(Cl)c1NC(=O)[CH]2CNC(S2)=Nc3cccc(c3)C(=O)N[CH]4CC[C](C)(O)CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)C2CN/C(=N/c3cccc(c3)C(=O)NC4CCC(CC4)(C)O)/S2)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1NC(=O)C2CNC(=Nc3cccc(c3)C(=O)NC4CCC(CC4)(C)O)S2)Cl |