(2Z)-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
Formula:C25H16N2O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2Z)-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile is not a drug-like molecule.
| MolName | (2Z)-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile |
| MolecularFormula | C25H16N2O2Cl2S |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C(\N1c2ccccc2)/SC(Cc2cccc(Cl)c2Cl)C1=O |
| InChI | InChI=1S/C25H16Cl2N2O2S/c26-20-13-7-10-17(22(20)27)14-21-24(31)29(18-11-5-2-6-12-18)25(32-21)19(15-28)23(30)16-8-3-1-4-9-16/h1-13,21H,14H2/t21-/m0/s1 |
| InChIK | WQJMRKBCMDSXEB-NRFANRHFSA-N |
| TotalMolweight | 479.386 |
| Molweight | 479.386 |
| MonoisotopicMass | 478.030952 |
| CLogP | 6.0946 |
| CLogS | -7.628 |
| H Acceptors | 4 |
| TotalSurfaceArea | 344.3 |
| Relative PSA | 0.17624 |
| PolarSurfaceArea | 86.47 |
| Druglikeness | 0.82177 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (2Z)-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile | 2 - (2Z)-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
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