N-[(Z)-(4-nitrophenyl)methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
Formula:C20H15N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
N-[(Z)-(4-nitrophenyl)methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(4-nitrophenyl)methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide |
| MolecularFormula | C20H15N3O3S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(c2cc(CCc3c-4cccc3)c4s2)=O)cc1)=O |
| InChI | InChI=1S/C20H15N3O3S/c24-20(22-21-12-13-5-9-16(10-6-13)23(25)26)18-11-15-8-7-14-3-1-2-4-17(14)19(15)27-18/h1-6,9-12H,7-8H2,(H,22,24) |
| InChIK | QWEGUEPNPKABRQ-UHFFFAOYSA-N |
| TotalMolweight | 377.423 |
| Molweight | 377.423 |
| MonoisotopicMass | 377.083412 |
| CLogP | 4.5177 |
| CLogS | -6.85 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 280.38 |
| Relative PSA | 0.30954 |
| PolarSurfaceArea | 115.52 |
| Druglikeness | -0.17037 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-nitrophenyl)methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide | 2 - N-[(Z)-(4-nitrophenyl)methylideneamino]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
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