N-[(E)-3-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
Formula:C21H15N4O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-3-[(2Z)-2-[(4-chloro-3-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-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide |
| MolecularFormula | C21H15N4O4ClS |
| Smiles | [O-][N+](c(cc(/C=N\NC(/C(/NC(c1ccccc1)=O)=C\c1cccs1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C21H15ClN4O4S/c22-17-9-8-14(11-19(17)26(29)30)13-23-25-21(28)18(12-16-7-4-10-31-16)24-20(27)15-5-2-1-3-6-15/h1-13H,(H,24,27)(H,25,28) |
| InChIK | XNBJBQOQQBDPFT-UHFFFAOYSA-N |
| TotalMolweight | 454.893 |
| Molweight | 454.893 |
| MonoisotopicMass | 454.050253 |
| CLogP | 4.3693 |
| CLogS | -6.672 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 335.7 |
| Relative PSA | 0.33152 |
| PolarSurfaceArea | 144.62 |
| Druglikeness | 2.56 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide | 2 - N-[(E)-3-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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