4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
Formula:C17H10N2O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]benzonitrile |
| MolecularFormula | C17H10N2O2S |
| Smiles | N#Cc1ccc(/C=C(/C(N2c3ccccc3)=O)\SC2=O)cc1 |
| InChI | InChI=1S/C17H10N2O2S/c18-11-13-8-6-12(7-9-13)10-15-16(20)19(17(21)22-15)14-4-2-1-3-5-14/h1-10H |
| InChIK | ILMMFOTYAKEIFZ-UHFFFAOYSA-N |
| TotalMolweight | 306.344 |
| Molweight | 306.344 |
| MonoisotopicMass | 306.046298 |
| CLogP | 3.0731 |
| CLogS | -5.405 |
| H Acceptors | 4 |
| TotalSurfaceArea | 229.23 |
| Relative PSA | 0.26471 |
| PolarSurfaceArea | 86.47 |
| Druglikeness | -1.0455 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]benzonitrile | 2 - 4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
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