(4E)-4-[(3,4-dichlorophenyl)hydrazinylidene]-5-methylidene-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrazolidin-3-one
Formula:C19H12N6O3Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
(4E)-4-[(3,4-dichlorophenyl)hydrazinylidene]-5-methylidene-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrazolidin-3-one is a drug-like molecule.
| MolName | (4E)-4-[(3,4-dichlorophenyl)hydrazinylidene]-5-methylidene-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrazolidin-3-one |
| MolecularFormula | C19H12N6O3Cl2S |
| Smiles | C=C(/C(/C1=O)=N\Nc(cc2)cc(Cl)c2Cl)NN1c1nc(-c2cc([N+]([O-])=O)ccc2)cs1 |
| InChI | InChI=1S/C19H12Cl2N6O3S/c1-10-17(24-23-12-5-6-14(20)15(21)8-12)18(28)26(25-10)19-22-16(9-31-19)11-3-2-4-13(7-11)27(29)30/h2-9,23,25H,1H2 |
| InChIK | JBXYYKVIEVWKRO-UHFFFAOYSA-N |
| TotalMolweight | 475.315 |
| Molweight | 475.315 |
| MonoisotopicMass | 474.006863 |
| CLogP | 4.848 |
| CLogS | -6.465 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 325.18 |
| Relative PSA | 0.34679 |
| PolarSurfaceArea | 143.68 |
| Druglikeness | -2.1328 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-4-[(3,4-dichlorophenyl)hydrazinylidene]-5-methylidene-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrazolidin-3-one | 2 - (4E)-4-[(3,4-dichlorophenyl)hydrazinylidene]-5-methylidene-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyrazolidin-3-one
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