2-[(5E)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
Formula:C24H19N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(5E)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile |
| MolecularFormula | C24H19N5O3S |
| Smiles | N#CC(C#N)=C(N(C1=O)c2ccccc2)S/C1=C/c(cc1)cc([N+]([O-])=O)c1N1CCCCC1 |
| InChI | InChI=1S/C24H19N5O3S/c25-15-18(16-26)24-28(19-7-3-1-4-8-19)23(30)22(33-24)14-17-9-10-20(21(13-17)29(31)32)27-11-5-2-6-12-27/h1,3-4,7-10,13-14H,2,5-6,11-12H2 |
| InChIK | YQJDDMRSILSUSN-UHFFFAOYSA-N |
| TotalMolweight | 457.513 |
| Molweight | 457.513 |
| MonoisotopicMass | 457.12086 |
| CLogP | 3.4854 |
| CLogS | -6.939 |
| H Acceptors | 8 |
| TotalSurfaceArea | 345.38 |
| Relative PSA | 0.27555 |
| PolarSurfaceArea | 142.25 |
| Druglikeness | -10.403 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; aromatic nitro; 1,1-dinitrile |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile | 2 - 2-[(5E)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
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