(5Z)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
Formula:C27H23N5O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one is not a drug-like molecule.
| MolName | (5Z)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one |
| MolecularFormula | C27H23N5O6S |
| Smiles | [O-][N+](c1ccc(COc2ccc(/C=C3\SC(N(CC4)CCN4c(cc4)ccc4[N+]([O-])=O)=NC3=O)cc2)cc1)=O |
| InChI | InChI=1S/C27H23N5O6S/c33-26-25(17-19-3-11-24(12-4-19)38-18-20-1-5-22(6-2-20)31(34)35)39-27(28-26)30-15-13-29(14-16-30)21-7-9-23(10-8-21)32(36)37/h1-12,17H,13-16,18H2 |
| InChIK | JUFMDUXDHCPEGL-UHFFFAOYSA-N |
| TotalMolweight | 545.575 |
| Molweight | 545.575 |
| MonoisotopicMass | 545.136905 |
| CLogP | 2.6355 |
| CLogS | -6.518 |
| H Acceptors | 11 |
| TotalSurfaceArea | 395.44 |
| Relative PSA | 0.30341 |
| PolarSurfaceArea | 162.08 |
| Druglikeness | 0.91894 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 8 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (5Z)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one | 2 - (5Z)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
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