2-[[4-bromo-2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
Formula:C25H16N2O3BrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[[4-bromo-2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[4-bromo-2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C25H16N2O3BrClS |
| Smiles | N#Cc1c(COc(cc2)c(/C=C(/C(N3Cc(cc4)ccc4Cl)=O)\SC3=O)cc2Br)cccc1 |
| InChI | InChI=1S/C25H16BrClN2O3S/c26-20-7-10-22(32-15-18-4-2-1-3-17(18)13-28)19(11-20)12-23-24(30)29(25(31)33-23)14-16-5-8-21(27)9-6-16/h1-12H,14-15H2 |
| InChIK | IRIOWPFBDVIXQW-UHFFFAOYSA-N |
| TotalMolweight | 539.836 |
| Molweight | 539.836 |
| MonoisotopicMass | 537.975351 |
| CLogP | 5.6753 |
| CLogS | -7.794 |
| H Acceptors | 5 |
| TotalSurfaceArea | 360.56 |
| Relative PSA | 0.19603 |
| PolarSurfaceArea | 95.7 |
| Druglikeness | -1.8763 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 2-[[4-bromo-2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-bromo-2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
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