(2E)-3-cyclohexyl-2-[(5S)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
Formula:C19H19N2O2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-3-cyclohexyl-2-[(5S)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is a drug-like molecule.
| MolName | (2E)-3-cyclohexyl-2-[(5S)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile |
| MolecularFormula | C19H19N2O2FS |
| Smiles | N#C/C(/C(C1CCCCC1)=O)=C(/N1)\S[C@@H](Cc(cc2)ccc2F)C1=O |
| InChI | InChI=1S/C19H19FN2O2S/c20-14-8-6-12(7-9-14)10-16-18(24)22-19(25-16)15(11-21)17(23)13-4-2-1-3-5-13/h6-9,13,16H,1-5,10H2,(H,22,24)/t16-/m0/s1 |
| InChIK | XBVVANSOOWVWIL-INIZCTEOSA-N |
| TotalMolweight | 358.436 |
| Molweight | 358.436 |
| MonoisotopicMass | 358.115126 |
| CLogP | 3.4272 |
| CLogS | -4.919 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 269.25 |
| Relative PSA | 0.25474 |
| PolarSurfaceArea | 95.26 |
| Druglikeness | -5.2496 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2E)-3-cyclohexyl-2-[(5S)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile | 2 - (2E)-3-cyclohexyl-2-[(5S)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
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