(5E)-3-(4-chlorophenyl)-1-hydroxy-5-[[3-(trifluoromethyl)anilino]methylidene]-1,3-thiazolidin-1-ium-4-one
Formula:C17H13N2O2ClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-(4-chlorophenyl)-1-hydroxy-5-[[3-(trifluoromethyl)anilino]methylidene]-1,3-thiazolidin-1-ium-4-one is a drug-like molecule.
| MolName | (5E)-3-(4-chlorophenyl)-1-hydroxy-5-[[3-(trifluoromethyl)anilino]methylidene]-1,3-thiazolidin-1-ium-4-one |
| MolecularFormula | C17H13N2O2ClF3S |
| Smiles | O[S+](CN(C1=O)c(cc2)ccc2Cl)/C1=C/Nc1cc(C(F)(F)F)ccc1 |
| InChI | InChI=1S/C17H14ClF3N2O2S/c18-12-4-6-14(7-5-12)23-10-26(25)15(16(23)24)9-22-13-3-1-2-11(8-13)17(19,20)21/h1-9,22,25-26H,10H2/p+1 |
| InChIK | IAXQIFTVFWFLJE-UHFFFAOYSA-O |
| TotalMolweight | 401.815 |
| Molweight | 401.815 |
| MonoisotopicMass | 401.033834 |
| CLogP | 2.3907 |
| CLogS | -6.122 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 255.48 |
| Relative PSA | 0.16107 |
| PolarSurfaceArea | 52.57 |
| Druglikeness | -5.2058 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5E)-3-(4-chlorophenyl)-1-hydroxy-5-[[3-(trifluoromethyl)anilino]methylidene]-1,3-thiazolidin-1-ium-4-one | 2 - (5E)-3-(4-chlorophenyl)-1-hydroxy-5-[[3-(trifluoromethyl)anilino]methylidene]-1,3-thiazolidin-1-ium-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off