(4E)-5-(4-nitrophenyl)-4-[(4-phenoxyphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
Formula:C30H20N6O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-5-(4-nitrophenyl)-4-[(4-phenoxyphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one is not a drug-like molecule.
| MolName | (4E)-5-(4-nitrophenyl)-4-[(4-phenoxyphenyl)hydrazinylidene]-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one |
| MolecularFormula | C30H20N6O4S |
| Smiles | [O-][N+](c(cc1)ccc1C(/C(/C1=O)=N\Nc(cc2)ccc2Oc2ccccc2)=NN1c1nc(-c2ccccc2)cs1)=O |
| InChI | InChI=1S/C30H20N6O4S/c37-29-28(33-32-22-13-17-25(18-14-22)40-24-9-5-2-6-10-24)27(21-11-15-23(16-12-21)36(38)39)34-35(29)30-31-26(19-41-30)20-7-3-1-4-8-20/h1-19,32H |
| InChIK | PZZLTOWZXGNIDE-UHFFFAOYSA-N |
| TotalMolweight | 560.593 |
| Molweight | 560.593 |
| MonoisotopicMass | 560.126674 |
| CLogP | 7.4287 |
| CLogS | -8.566 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 412.62 |
| Relative PSA | 0.29766 |
| PolarSurfaceArea | 153.24 |
| Druglikeness | 0.90633 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5122 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 2 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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