66G
Summary
| Name: | (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazol-5(4H)-one |
| Formula: | C8 H10 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 214.242 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazol-5(4H)-one |
| OpenEye OEToolkits | 1.6.1 | (4Z)-4-(hydroxy-sulfanyl-methylidene)-2-[(2S)-pyrrolidin-2-yl]-1,3-oxazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OC(=N\C1=C(/S)O)C2NCCC2 |
| SMILES_CANONICAL | CACTVS | 3.352 | OC(/S)=C1/N=C(OC1=O)[C@@H]2CCCN2 |
| SMILES | CACTVS | 3.352 | OC(S)=C1N=C(OC1=O)[CH]2CCCN2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C1C[C@H](NC1)C2=N/C(=C(/O)\S)/C(=O)O2 |
| SMILES | OpenEye OEToolkits | 1.6.1 | C1CC(NC1)C2=NC(=C(O)S)C(=O)O2 |
| InChI | InChI | 1.03 | InChI=1S/C8H10N2O3S/c11-7-5(8(12)14)10-6(13-7)4-2-1-3-9-4/h4,9,12,14H,1-3H2/b8-5-/t4-/m0/s1 |
| InChIKey | InChI | 1.03 | YYQJJGSCHHSVAN-MOZAQFHVSA-N |
