(2E,3S)-3-(4-fluorophenyl)-5-oxo-2-(4-oxo-1,3-thiazolidin-2-ylidene)-5-thiophen-2-ylpentanenitrile
Formula:C18H13N2O2FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,3S)-3-(4-fluorophenyl)-5-oxo-2-(4-oxo-1,3-thiazolidin-2-ylidene)-5-thiophen-2-ylpentanenitrile is a drug-like molecule.
| MolName | (2E,3S)-3-(4-fluorophenyl)-5-oxo-2-(4-oxo-1,3-thiazolidin-2-ylidene)-5-thiophen-2-ylpentanenitrile |
| MolecularFormula | C18H13N2O2FS2 |
| Smiles | N#C/C(/[C@@H](CC(c1cccs1)=O)c(cc1)ccc1F)=C(\N1)/SCC1=O |
| InChI | InChI=1S/C18H13FN2O2S2/c19-12-5-3-11(4-6-12)13(8-15(22)16-2-1-7-24-16)14(9-20)18-21-17(23)10-25-18/h1-7,13H,8,10H2,(H,21,23)/t13-/m0/s1 |
| InChIK | VICAHMBTDJJEJB-ZDUSSCGKSA-N |
| TotalMolweight | 372.443 |
| Molweight | 372.443 |
| MonoisotopicMass | 372.040246 |
| CLogP | 3.3117 |
| CLogS | -5.439 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 270.91 |
| Relative PSA | 0.32834 |
| PolarSurfaceArea | 123.5 |
| Druglikeness | -1.335 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.44 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2E,3S)-3-(4-fluorophenyl)-5-oxo-2-(4-oxo-1,3-thiazolidin-2-ylidene)-5-thiophen-2-ylpentanenitrile | 2 - (2E,3S)-3-(4-fluorophenyl)-5-oxo-2-(4-oxo-1,3-thiazolidin-2-ylidene)-5-thiophen-2-ylpentanenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off