[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C25H14N2O4BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C25H14N2O4BrClS |
| Smiles | O=C(c1cc(cc(cc2)Br)c2o1)N/N=C\c1cc(OC(c(sc2c3cccc2)c3Cl)=O)ccc1 |
| InChI | InChI=1S/C25H14BrClN2O4S/c26-16-8-9-19-15(11-16)12-20(33-19)24(30)29-28-13-14-4-3-5-17(10-14)32-25(31)23-22(27)18-6-1-2-7-21(18)34-23/h1-13H,(H,29,30) |
| InChIK | RFBQOXPNEJRAGL-UHFFFAOYSA-N |
| TotalMolweight | 553.819 |
| Molweight | 553.819 |
| MonoisotopicMass | 551.954616 |
| CLogP | 7.3901 |
| CLogS | -9.293 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 363.38 |
| Relative PSA | 0.25736 |
| PolarSurfaceArea | 109.14 |
| Druglikeness | 3.7832 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; 3-halo-enone |
| Shape Index | 0.58824 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - [3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [3-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
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