(5Z)-3-(1,3-benzodioxol-5-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
Formula:C22H13N2O4F3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5Z)-3-(1,3-benzodioxol-5-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-(1,3-benzodioxol-5-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one |
| MolecularFormula | C22H13N2O4F3S |
| Smiles | N=C(N(C1=O)c(cc2)cc3c2OCO3)S/C1=C\c1ccc(-c2cc(C(F)(F)F)ccc2)o1 |
| InChI | InChI=1S/C22H13F3N2O4S/c23-22(24,25)13-3-1-2-12(8-13)16-7-5-15(31-16)10-19-20(28)27(21(26)32-19)14-4-6-17-18(9-14)30-11-29-17/h1-10,26H,11H2 |
| InChIK | UPXNHYIHVQISLG-UHFFFAOYSA-N |
| TotalMolweight | 458.415 |
| Molweight | 458.415 |
| MonoisotopicMass | 458.054812 |
| CLogP | 4.7371 |
| CLogS | -6.761 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 309.25 |
| Relative PSA | 0.27095 |
| PolarSurfaceArea | 101.06 |
| Druglikeness | -2.7817 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-3-(1,3-benzodioxol-5-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one | 2 - (5Z)-3-(1,3-benzodioxol-5-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off