N-[(E)-3-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
Formula:C29H21N3O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(E)-3-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is not a drug-like molecule.
| MolName | N-[(E)-3-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide |
| MolecularFormula | C29H21N3O2S |
| Smiles | O=C(/C(/NC(c1ccccc1)=O)=C\c1cccs1)N/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C29H21N3O2S/c33-28(20-9-2-1-3-10-20)31-27(18-23-13-8-16-35-23)29(34)32-30-19-26-24-14-6-4-11-21(24)17-22-12-5-7-15-25(22)26/h1-19H,(H,31,33)(H,32,34) |
| InChIK | IRXLAMSMWCMDNY-UHFFFAOYSA-N |
| TotalMolweight | 475.571 |
| Molweight | 475.571 |
| MonoisotopicMass | 475.135447 |
| CLogP | 7.0737 |
| CLogS | -8.688 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 365.81 |
| Relative PSA | 0.22107 |
| PolarSurfaceArea | 98.8 |
| Druglikeness | 7.5837 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Symmetricatoms | 8 |
| Amides | 1 |
| StereoCon |
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1 - N-[(E)-3-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide | 2 - N-[(E)-3-[(2Z)-2-(anthracen-9-ylmethylidene)hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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