(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
Formula:C24H20N4O4Cl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(4-chlorophenyl)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-(4-chlorophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C24H20N4O4Cl2S |
| Smiles | [O-][N+](c(cc1)cc(Cl)c1N(CC1)CCN1C(NC(/C=C/c1ccc(-c(cc2)ccc2Cl)o1)=O)=S)=O |
| InChI | InChI=1S/C24H20Cl2N4O4S/c25-17-3-1-16(2-4-17)22-9-6-19(34-22)7-10-23(31)27-24(35)29-13-11-28(12-14-29)21-8-5-18(30(32)33)15-20(21)26/h1-10,15H,11-14H2,(H,27,31,35) |
| InChIK | PMOWGVKMJABMJR-UHFFFAOYSA-N |
| TotalMolweight | 531.419 |
| Molweight | 531.419 |
| MonoisotopicMass | 530.05823 |
| CLogP | 4.6794 |
| CLogS | -6.98 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 387.54 |
| Relative PSA | 0.26869 |
| PolarSurfaceArea | 126.63 |
| Druglikeness | -0.3788 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; thio-amide/urea |
| Shape Index | 0.65714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| 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-(4-chlorophenyl)furan-2-yl]prop-2-enamide | 2 - (E)-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
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