[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
Formula:C26H17NO3ClF3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is not a drug-like molecule.
| MolName | [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate |
| MolecularFormula | C26H17NO3ClF3S2 |
| Smiles | O=C(C(c1ccccc1)OC(/C(/c1cccs1)=C/c1cccs1)=O)Nc(cc1)cc(C(F)(F)F)c1Cl |
| InChI | InChI=1S/C26H17ClF3NO3S2/c27-21-11-10-17(14-20(21)26(28,29)30)31-24(32)23(16-6-2-1-3-7-16)34-25(33)19(22-9-5-13-36-22)15-18-8-4-12-35-18/h1-15,23H,(H,31,32)/t23-/m1/s1 |
| InChIK | HQGVDSRIOKOWEJ-HSZRJFAPSA-N |
| TotalMolweight | 548.004 |
| Molweight | 548.004 |
| MonoisotopicMass | 547.029045 |
| CLogP | 6.517 |
| CLogS | -6.986 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 383.47 |
| Relative PSA | 0.23016 |
| PolarSurfaceArea | 111.88 |
| Druglikeness | -2.5145 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate | 2 - [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
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