N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-3-bromobenzamide
Formula:C20H16N3O3BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-3-bromobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-3-bromobenzamide |
| MolecularFormula | C20H16N3O3BrS |
| Smiles | O=C(CSc1ccc(/C=N\NC(c2cccc(Br)c2)=O)o1)Nc1ccccc1 |
| InChI | InChI=1S/C20H16BrN3O3S/c21-15-6-4-5-14(11-15)20(26)24-22-12-17-9-10-19(27-17)28-13-18(25)23-16-7-2-1-3-8-16/h1-12H,13H2,(H,23,25)(H,24,26) |
| InChIK | GJIZCTBWTOXKIV-UHFFFAOYSA-N |
| TotalMolweight | 458.335 |
| Molweight | 458.335 |
| MonoisotopicMass | 457.009573 |
| CLogP | 4.5732 |
| CLogS | -6.054 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 315.53 |
| Relative PSA | 0.29192 |
| PolarSurfaceArea | 109 |
| Druglikeness | 5.4355 |
| 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 | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-3-bromobenzamide | 2 - N-[(Z)-[5-(2-anilino-2-oxoethyl)sulfanylfuran-2-yl]methylideneamino]-3-bromobenzamide
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