N-[(E)-3-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
Formula:C22H16N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-3-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is a drug-like molecule.
| MolName | N-[(E)-3-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide |
| MolecularFormula | C22H16N4O6S |
| Smiles | [O-][N+](c1c(/C=N\NC(/C(/NC(c2ccccc2)=O)=C\c2cccs2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C22H16N4O6S/c27-21(14-5-2-1-3-6-14)24-17(10-16-7-4-8-33-16)22(28)25-23-12-15-9-19-20(32-13-31-19)11-18(15)26(29)30/h1-12H,13H2,(H,24,27)(H,25,28) |
| InChIK | AVZDZMHWVZLNQC-UHFFFAOYSA-N |
| TotalMolweight | 464.457 |
| Molweight | 464.457 |
| MonoisotopicMass | 464.079056 |
| CLogP | 3.8747 |
| CLogS | -6.647 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 340.54 |
| Relative PSA | 0.38553 |
| PolarSurfaceArea | 163.08 |
| Druglikeness | 2.4523 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-3-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide | 2 - N-[(E)-3-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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