2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]acetamide
Formula:C20H14N3O3BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]acetamide |
| MolecularFormula | C20H14N3O3BrS |
| Smiles | O=C(CSc1nc(cccc2)c2o1)N/N=C\c1ccc(-c(cc2)ccc2Br)o1 |
| InChI | InChI=1S/C20H14BrN3O3S/c21-14-7-5-13(6-8-14)17-10-9-15(26-17)11-22-24-19(25)12-28-20-23-16-3-1-2-4-18(16)27-20/h1-11H,12H2,(H,24,25) |
| InChIK | LBHBKSLOZOZECH-UHFFFAOYSA-N |
| TotalMolweight | 456.319 |
| Molweight | 456.319 |
| MonoisotopicMass | 454.993923 |
| CLogP | 5.3324 |
| CLogS | -7.171 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 309.37 |
| Relative PSA | 0.29961 |
| PolarSurfaceArea | 105.93 |
| Druglikeness | 5.0333 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]acetamide | 2 - 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]acetamide
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