(2Z)-2-[5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
Formula:C24H21N3O2Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(2Z)-2-[5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile is not a drug-like molecule.
| MolName | (2Z)-2-[5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile |
| MolecularFormula | C24H21N3O2Cl2S |
| Smiles | N#C/C(/C(N1CCCCC1)=O)=C(\N1c2ccccc2)/SC(Cc(cc(cc2)Cl)c2Cl)C1=O |
| InChI | InChI=1S/C24H21Cl2N3O2S/c25-17-9-10-20(26)16(13-17)14-21-23(31)29(18-7-3-1-4-8-18)24(32-21)19(15-27)22(30)28-11-5-2-6-12-28/h1,3-4,7-10,13,21H,2,5-6,11-12,14H2/t21-/m0/s1 |
| InChIK | BXIOCOIJGFEVJU-NRFANRHFSA-N |
| TotalMolweight | 486.422 |
| Molweight | 486.422 |
| MonoisotopicMass | 485.073151 |
| CLogP | 5.6179 |
| CLogS | -6.373 |
| H Acceptors | 5 |
| TotalSurfaceArea | 350.14 |
| Relative PSA | 0.18344 |
| PolarSurfaceArea | 89.71 |
| Druglikeness | 0.038783 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2Z)-2-[5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile | 2 - (2Z)-2-[5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-piperidin-1-ylpropanenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off