(2Z)-2-[4-[5-(2,5-dichlorophenyl)furan-2-yl]-3-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
Formula:C27H21N3O2Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(2Z)-2-[4-[5-(2,5-dichlorophenyl)furan-2-yl]-3-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile is not a drug-like molecule.
| MolName | (2Z)-2-[4-[5-(2,5-dichlorophenyl)furan-2-yl]-3-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile |
| MolecularFormula | C27H21N3O2Cl2S |
| Smiles | N#C/C(/C(N1CCCCC1)=O)=C1/SC=C(c2ccc(-c(cc(cc3)Cl)c3Cl)o2)N1c1ccccc1 |
| InChI | InChI=1S/C27H21Cl2N3O2S/c28-18-9-10-22(29)20(15-18)24-11-12-25(34-24)23-17-35-27(32(23)19-7-3-1-4-8-19)21(16-30)26(33)31-13-5-2-6-14-31/h1,3-4,7-12,15,17H,2,5-6,13-14H2 |
| InChIK | SOCNLCYHGHLJDW-UHFFFAOYSA-N |
| TotalMolweight | 522.455 |
| Molweight | 522.455 |
| MonoisotopicMass | 521.073151 |
| CLogP | 7.0794 |
| CLogS | -8.004 |
| H Acceptors | 5 |
| TotalSurfaceArea | 380.29 |
| Relative PSA | 0.17171 |
| PolarSurfaceArea | 85.78 |
| Druglikeness | -0.51489 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - (2Z)-2-[4-[5-(2,5-dichlorophenyl)furan-2-yl]-3-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile | 2 - (2Z)-2-[4-[5-(2,5-dichlorophenyl)furan-2-yl]-3-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
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