(5Z)-2,4-bis(4-bromoanilino)-5-(thiophen-2-ylmethylidene)cyclopent-2-en-1-one
Formula:C22H16N2OBr2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-2,4-bis(4-bromoanilino)-5-(thiophen-2-ylmethylidene)cyclopent-2-en-1-one is not a drug-like molecule.
| MolName | (5Z)-2,4-bis(4-bromoanilino)-5-(thiophen-2-ylmethylidene)cyclopent-2-en-1-one |
| MolecularFormula | C22H16N2OBr2S |
| Smiles | O=C(/C1=C\c2cccs2)C(Nc(cc2)ccc2Br)=CC1Nc(cc1)ccc1Br |
| InChI | InChI=1S/C22H16Br2N2OS/c23-14-3-7-16(8-4-14)25-20-13-21(26-17-9-5-15(24)6-10-17)22(27)19(20)12-18-2-1-11-28-18/h1-13,20,25-26H/t20-/m1/s1 |
| InChIK | UOPLVUBRXJGYSH-HXUWFJFHSA-N |
| TotalMolweight | 516.256 |
| Molweight | 516.256 |
| MonoisotopicMass | 513.935005 |
| CLogP | 5.7633 |
| CLogS | -6.906 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 315.07 |
| Relative PSA | 0.17875 |
| PolarSurfaceArea | 69.37 |
| Druglikeness | 1.8236 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | racemate |
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