[4-bromo-2-[(Z)-[[2-(thiophene-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
Formula:C21H16N3O5BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(thiophene-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(thiophene-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate |
| MolecularFormula | C21H16N3O5BrS |
| Smiles | O=C(CNC(c1cccs1)=O)N/N=C\c(cc(cc1)Br)c1OC(/C=C/c1ccco1)=O |
| InChI | InChI=1S/C21H16BrN3O5S/c22-15-5-7-17(30-20(27)8-6-16-3-1-9-29-16)14(11-15)12-24-25-19(26)13-23-21(28)18-4-2-10-31-18/h1-12H,13H2,(H,23,28)(H,25,26) |
| InChIK | QAAUWOJNLNBNAM-UHFFFAOYSA-N |
| TotalMolweight | 502.344 |
| Molweight | 502.344 |
| MonoisotopicMass | 500.999403 |
| CLogP | 3.8255 |
| CLogS | -5.854 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 348.23 |
| Relative PSA | 0.33891 |
| PolarSurfaceArea | 138.24 |
| Druglikeness | 2.6358 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[[2-(thiophene-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate | 2 - [4-bromo-2-[(Z)-[[2-(thiophene-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
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