2-[[4-[(Z)-(3-cyclohexyl-2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
Formula:C34H29N3O2S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[[4-[(Z)-(3-cyclohexyl-2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is not a drug-like molecule.
| MolName | 2-[[4-[(Z)-(3-cyclohexyl-2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile |
| MolecularFormula | C34H29N3O2S |
| Smiles | N#Cc1c(COc2ccc(/C=C(/C(N3C4CCCCC4)=O)\S/C3=N\c3cc4ccccc4cc3)cc2)cccc1 |
| InChI | InChI=1S/C34H29N3O2S/c35-22-27-10-6-7-11-28(27)23-39-31-18-14-24(15-19-31)20-32-33(38)37(30-12-2-1-3-13-30)34(40-32)36-29-17-16-25-8-4-5-9-26(25)21-29/h4-11,14-21,30H,1-3,12-13,23H2 |
| InChIK | HEQFYAHXCIAJRX-UHFFFAOYSA-N |
| TotalMolweight | 543.689 |
| Molweight | 543.689 |
| MonoisotopicMass | 543.198047 |
| CLogP | 7.1166 |
| CLogS | -9.299 |
| H Acceptors | 5 |
| TotalSurfaceArea | 420.37 |
| Relative PSA | 0.1645 |
| PolarSurfaceArea | 90.99 |
| Druglikeness | -6.0367 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.525 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 2-[[4-[(Z)-(3-cyclohexyl-2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile | 2 - 2-[[4-[(Z)-(3-cyclohexyl-2-naphthalen-2-ylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
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