2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C24H16N4O2BrF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C24H16N4O2BrF3S |
| Smiles | O=C(CSC(N1c(cc2)ccc2Br)=Nc(cccc2)c2C1=O)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C24H16BrF3N4O2S/c25-16-9-11-17(12-10-16)32-22(34)18-6-2-4-8-20(18)30-23(32)35-14-21(33)31-29-13-15-5-1-3-7-19(15)24(26,27)28/h1-13H,14H2,(H,31,33) |
| InChIK | PMEOKRDACSUDAU-UHFFFAOYSA-N |
| TotalMolweight | 561.381 |
| Molweight | 561.381 |
| MonoisotopicMass | 560.012941 |
| CLogP | 5.784 |
| CLogS | -7.737 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 363.61 |
| Relative PSA | 0.22442 |
| PolarSurfaceArea | 99.43 |
| Druglikeness | -3.2509 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon |
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1 - 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide | 2 - 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
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