(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
Formula:C25H20N4O4ClF3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide |
| MolecularFormula | C25H20N4O4ClF3S |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N(CC1)CCN1C(NC(/C=C/c1ccc(-c(cc2)ccc2Cl)o1)=O)=S)=O |
| InChI | InChI=1S/C25H20ClF3N4O4S/c26-18-4-1-16(2-5-18)22-9-6-19(37-22)7-10-23(34)30-24(38)32-13-11-31(12-14-32)20-8-3-17(25(27,28)29)15-21(20)33(35)36/h1-10,15H,11-14H2,(H,30,34,38) |
| InChIK | DPNSCBYWZUJIIQ-UHFFFAOYSA-N |
| TotalMolweight | 564.971 |
| Molweight | 564.971 |
| MonoisotopicMass | 564.084587 |
| CLogP | 4.9217 |
| CLogS | -7.022 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 401.58 |
| Relative PSA | 0.2593 |
| PolarSurfaceArea | 126.63 |
| Druglikeness | -7.5688 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.60526 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide | 2 - (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
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