O95
Summary
| Name: | {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone |
| Formula: | C17 H17 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 414.402 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone |
| OpenEye OEToolkits | 1.9.2 | [(4S)-2-[6-methyl-7-(oxidanylamino)-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]-pyrrolidin-1-yl-methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4 |
| InChI | InChI | 1.03 | InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | PDLYFURAMRBJFN-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[C@@H](CO3)C(=O)N4CCCC4 |
| SMILES | CACTVS | 3.385 | Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[CH](CO3)C(=O)N4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(cc2c(c1NO)sc(n2)C3=N[C@@H](CO3)C(=O)N4CCCC4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(cc2c(c1NO)sc(n2)C3=NC(CO3)C(=O)N4CCCC4)C(F)(F)F |
