(2Z)-3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
Formula:C25H24N3O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2Z)-3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is not a drug-like molecule.
| MolName | (2Z)-3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile |
| MolecularFormula | C25H24N3O2ClS |
| Smiles | N#C/C(/C(N1CCCCCC1)=O)=C(\N1c2ccccc2)/SC(Cc(cccc2)c2Cl)C1=O |
| InChI | InChI=1S/C25H24ClN3O2S/c26-21-13-7-6-10-18(21)16-22-24(31)29(19-11-4-3-5-12-19)25(32-22)20(17-27)23(30)28-14-8-1-2-9-15-28/h3-7,10-13,22H,1-2,8-9,14-16H2/t22-/m0/s1 |
| InChIK | XUAYCJACQMRCOM-QFIPXVFZSA-N |
| TotalMolweight | 466.004 |
| Molweight | 466.004 |
| MonoisotopicMass | 465.127774 |
| CLogP | 5.3539 |
| CLogS | -5.907 |
| H Acceptors | 5 |
| TotalSurfaceArea | 348.48 |
| Relative PSA | 0.18431 |
| PolarSurfaceArea | 89.71 |
| Druglikeness | -2.4433 |
| 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 | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2Z)-3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile | 2 - (2Z)-3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
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