(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
Formula:C24H18N5O6ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is not a drug-like molecule.
| MolName | (5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one |
| MolecularFormula | C24H18N5O6ClS |
| Smiles | [O-][N+](c(cccc1)c1N(CC1)CCN1C(S/C1=C/c2ccc(-c(ccc(Cl)c3)c3[N+]([O-])=O)o2)=NC1=O)=O |
| InChI | InChI=1S/C24H18ClN5O6S/c25-15-5-7-17(20(13-15)30(34)35)21-8-6-16(36-21)14-22-23(31)26-24(37-22)28-11-9-27(10-12-28)18-3-1-2-4-19(18)29(32)33/h1-8,13-14H,9-12H2 |
| InChIK | SGXARFFJQQYDIB-UHFFFAOYSA-N |
| TotalMolweight | 539.955 |
| Molweight | 539.955 |
| MonoisotopicMass | 539.066632 |
| CLogP | 2.8323 |
| CLogS | -7.373 |
| H Acceptors | 11 |
| TotalSurfaceArea | 376.79 |
| Relative PSA | 0.32933 |
| PolarSurfaceArea | 165.99 |
| Druglikeness | 1.9381 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one | 2 - (5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
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