N-[(E)-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
Formula:C21H16N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is a drug-like molecule.
| MolName | N-[(E)-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide |
| MolecularFormula | C21H16N4O4S |
| Smiles | [O-][N+](c1c(/C=N\NC(/C(/NC(c2ccccc2)=O)=C\c2cccs2)=O)cccc1)=O |
| InChI | InChI=1S/C21H16N4O4S/c26-20(15-7-2-1-3-8-15)23-18(13-17-10-6-12-30-17)21(27)24-22-14-16-9-4-5-11-19(16)25(28)29/h1-14H,(H,23,26)(H,24,27) |
| InChIK | ORZDGRXUQSDTMP-UHFFFAOYSA-N |
| TotalMolweight | 420.448 |
| Molweight | 420.448 |
| MonoisotopicMass | 420.089226 |
| CLogP | 3.7633 |
| CLogS | -5.936 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 320.28 |
| Relative PSA | 0.34748 |
| PolarSurfaceArea | 144.62 |
| Druglikeness | 2.5257 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide | 2 - N-[(E)-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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