(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
Formula:C24H19N4O4Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C24H19N4O4Cl3S |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1N(CC1)CCN1C(NC(/C=C/c1ccc(-c(ccc(Cl)c2)c2Cl)o1)=O)=S)=O |
| InChI | InChI=1S/C24H19Cl3N4O4S/c25-15-1-5-18(19(26)13-15)22-7-3-17(35-22)4-8-23(32)28-24(36)30-11-9-29(10-12-30)21-6-2-16(31(33)34)14-20(21)27/h1-8,13-14H,9-12H2,(H,28,32,36) |
| InChIK | OSMQZTRJRIAOOD-UHFFFAOYSA-N |
| TotalMolweight | 565.864 |
| Molweight | 565.864 |
| MonoisotopicMass | 564.019257 |
| CLogP | 5.2854 |
| CLogS | -7.716 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 402.96 |
| Relative PSA | 0.25841 |
| PolarSurfaceArea | 126.63 |
| Druglikeness | -0.3788 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.63889 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
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