2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide
Formula:C16H11N3O2BrFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide |
| MolecularFormula | C16H11N3O2BrFS |
| Smiles | O=C(CSc1nc(cccc2)c2o1)N/N=C\c(cc1)cc(Br)c1F |
| InChI | InChI=1S/C16H11BrFN3O2S/c17-11-7-10(5-6-12(11)18)8-19-21-15(22)9-24-16-20-13-3-1-2-4-14(13)23-16/h1-8H,9H2,(H,21,22) |
| InChIK | ZNAYBHNZKOJOKJ-UHFFFAOYSA-N |
| TotalMolweight | 408.25 |
| Molweight | 408.25 |
| MonoisotopicMass | 406.973936 |
| CLogP | 4.4943 |
| CLogS | -6.025 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 266.27 |
| Relative PSA | 0.29511 |
| PolarSurfaceArea | 92.79 |
| Druglikeness | 1.5608 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide | 2 - 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]acetamide
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