4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
Formula:C18H11N2O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile |
| MolecularFormula | C18H11N2O2BrS |
| Smiles | N#Cc1ccc(/C=C(\C(N2Cc(cccc3)c3Br)=O)/SC2=O)cc1 |
| InChI | InChI=1S/C18H11BrN2O2S/c19-15-4-2-1-3-14(15)11-21-17(22)16(24-18(21)23)9-12-5-7-13(10-20)8-6-12/h1-9H,11H2 |
| InChIK | QECHKGHIFBQZON-UHFFFAOYSA-N |
| TotalMolweight | 399.267 |
| Molweight | 399.267 |
| MonoisotopicMass | 397.972459 |
| CLogP | 3.7212 |
| CLogS | -5.717 |
| H Acceptors | 4 |
| TotalSurfaceArea | 261.62 |
| Relative PSA | 0.23194 |
| PolarSurfaceArea | 86.47 |
| Druglikeness | -1.662 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile | 2 - 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
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