T82
Summary
| Name: | (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium |
| Synonyms: | (2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide |
| Formula: | C16 H15 Br Cl N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 396.666 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H15BrClN3O2/c17-14-6-10(4-5-15(14)22)9-20-21-16(23)13(8-19)11-2-1-3-12(18)7-11/h1-7,9,13,22H,8,19H2,(H,21,23)/b20-9+/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | NCMIGNFSEKGWIC-PCQWDSEFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@H](C(=O)N\N=C\c1ccc(O)c(Br)c1)c2cccc(Cl)c2 |
| SMILES | CACTVS | 3.385 | NC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)C(CN)C(=O)NN=Cc2ccc(c(c2)Br)O |
