IZE
Summary
| Name: | N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ETHYL}-2,2,2-TRIFLUOROACETAMIDE |
| Formula: | C21 H16 F6 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 534.432 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl}-2,2,2-trifluoroacetamide |
| OpenEye OEToolkits | 1.5.0 | 2,2,2-trifluoro-N-[(1S)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3cc(ccc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | FC(F)(F)C(=O)N[C@@H](Cc1ccc(cc1)[C@@H]2CC(=O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F |
| SMILES | CACTVS | 3.341 | FC(F)(F)C(=O)N[CH](Cc1ccc(cc1)[CH]2CC(=O)N[S]2(=O)=O)c3[nH]c4ccc(cc4n3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[C@@H](c2[nH]c3ccc(cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)[C@@H]4CC(=O)NS4(=O)=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(c2[nH]c3ccc(cc3n2)C(F)(F)F)NC(=O)C(F)(F)F)C4CC(=O)NS4(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C21H16F6N4O4S/c22-20(23,24)12-5-6-13-14(8-12)29-18(28-13)15(30-19(33)21(25,26)27)7-10-1-3-11(4-2-10)16-9-17(32)31-36(16,34)35/h1-6,8,15-16H,7,9H2,(H,28,29)(H,30,33)(H,31,32)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | ZQCICORKZRLKMU-HOTGVXAUSA-N |
