(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
Formula:C28H23N4O4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one is not a drug-like molecule.
| MolName | (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one |
| MolecularFormula | C28H23N4O4F3S |
| Smiles | [O-][N+](c1ccc(COc2c(/C=C3\SC(N(CC4)CCN4c4cc(C(F)(F)F)ccc4)=NC3=O)cccc2)cc1)=O |
| InChI | InChI=1S/C28H23F3N4O4S/c29-28(30,31)21-5-3-6-23(17-21)33-12-14-34(15-13-33)27-32-26(36)25(40-27)16-20-4-1-2-7-24(20)39-18-19-8-10-22(11-9-19)35(37)38/h1-11,16-17H,12-15,18H2 |
| InChIK | CVAZEZNMBKUSRS-UHFFFAOYSA-N |
| TotalMolweight | 568.575 |
| Molweight | 568.575 |
| MonoisotopicMass | 568.13921 |
| CLogP | 4.4054 |
| CLogS | -6.836 |
| H Acceptors | 8 |
| TotalSurfaceArea | 401.23 |
| Relative PSA | 0.22321 |
| PolarSurfaceArea | 116.26 |
| Druglikeness | -6.2711 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.575 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one | 2 - (5Z)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
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