2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
Formula:C24H16N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is a drug-like molecule.
| MolName | 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C24H16N2O3S |
| Smiles | N#Cc1c(COc2ccc(/C=C(\C(N3c4ccccc4)=O)/SC3=O)cc2)cccc1 |
| InChI | InChI=1S/C24H16N2O3S/c25-15-18-6-4-5-7-19(18)16-29-21-12-10-17(11-13-21)14-22-23(27)26(24(28)30-22)20-8-2-1-3-9-20/h1-14H,16H2 |
| InChIK | FLVWMFZZOQDSLI-UHFFFAOYSA-N |
| TotalMolweight | 412.468 |
| Molweight | 412.468 |
| MonoisotopicMass | 412.088163 |
| CLogP | 4.4212 |
| CLogS | -6.746 |
| H Acceptors | 5 |
| TotalSurfaceArea | 312.75 |
| Relative PSA | 0.226 |
| PolarSurfaceArea | 95.7 |
| Druglikeness | -1.3037 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
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