2-[(5E)-3-(4-chlorophenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
Formula:C24H18N5O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-3-(4-chlorophenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(5E)-3-(4-chlorophenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile |
| MolecularFormula | C24H18N5O3ClS |
| Smiles | N#CC(C#N)=C(N(C1=O)c(cc2)ccc2Cl)S/C1=C/c(cc1)cc([N+]([O-])=O)c1N1CCCCC1 |
| InChI | InChI=1S/C24H18ClN5O3S/c25-18-5-7-19(8-6-18)29-23(31)22(34-24(29)17(14-26)15-27)13-16-4-9-20(21(12-16)30(32)33)28-10-2-1-3-11-28/h4-9,12-13H,1-3,10-11H2 |
| InChIK | KCQOUUUMLWNXPE-UHFFFAOYSA-N |
| TotalMolweight | 491.958 |
| Molweight | 491.958 |
| MonoisotopicMass | 491.081887 |
| CLogP | 4.0914 |
| CLogS | -7.675 |
| H Acceptors | 8 |
| TotalSurfaceArea | 360.8 |
| Relative PSA | 0.26377 |
| PolarSurfaceArea | 142.25 |
| Druglikeness | -10.358 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; aromatic nitro; 1,1-dinitrile |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5E)-3-(4-chlorophenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile | 2 - 2-[(5E)-3-(4-chlorophenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
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