2-[(5E)-3-benzyl-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
Formula:C20H11N3OCl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-3-benzyl-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(5E)-3-benzyl-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile |
| MolecularFormula | C20H11N3OCl2S |
| Smiles | N#CC(C#N)=C(N(Cc1ccccc1)C1=O)S/C1=C/c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C20H11Cl2N3OS/c21-16-7-6-14(17(22)9-16)8-18-19(26)25(12-13-4-2-1-3-5-13)20(27-18)15(10-23)11-24/h1-9H,12H2 |
| InChIK | NQFABFUMKGEFNX-UHFFFAOYSA-N |
| TotalMolweight | 412.299 |
| Molweight | 412.299 |
| MonoisotopicMass | 410.999986 |
| CLogP | 4.7089 |
| CLogS | -6.437 |
| H Acceptors | 4 |
| TotalSurfaceArea | 300.71 |
| Relative PSA | 0.20352 |
| PolarSurfaceArea | 93.19 |
| Druglikeness | -3.6935 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB; 1,1-dinitrile |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 2-[(5E)-3-benzyl-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile | 2 - 2-[(5E)-3-benzyl-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
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