4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
Formula:C18H9N2OF3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzonitrile |
| MolecularFormula | C18H9N2OF3S2 |
| Smiles | N#Cc1ccc(/C=C(\C(N2c3cc(C(F)(F)F)ccc3)=O)/SC2=S)cc1 |
| InChI | InChI=1S/C18H9F3N2OS2/c19-18(20,21)13-2-1-3-14(9-13)23-16(24)15(26-17(23)25)8-11-4-6-12(10-22)7-5-11/h1-9H |
| InChIK | SQFOKRCELGOREJ-UHFFFAOYSA-N |
| TotalMolweight | 390.408 |
| Molweight | 390.408 |
| MonoisotopicMass | 390.010837 |
| CLogP | 3.5762 |
| CLogS | -6.534 |
| H Acceptors | 3 |
| TotalSurfaceArea | 273.65 |
| Relative PSA | 0.27641 |
| PolarSurfaceArea | 101.49 |
| Druglikeness | -8.703 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzonitrile | 2 - 4-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
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