2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
Formula:C22H16N5O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide |
| MolecularFormula | C22H16N5O2BrS |
| Smiles | O=C(CSC(N1c(cc2)ccc2Br)=Nc(cccc2)c2C1=O)N/N=C\c1ccncc1 |
| InChI | InChI=1S/C22H16BrN5O2S/c23-16-5-7-17(8-6-16)28-21(30)18-3-1-2-4-19(18)26-22(28)31-14-20(29)27-25-13-15-9-11-24-12-10-15/h1-13H,14H2,(H,27,29) |
| InChIK | KSEMIVFRULVXGU-UHFFFAOYSA-N |
| TotalMolweight | 494.372 |
| Molweight | 494.372 |
| MonoisotopicMass | 493.020806 |
| CLogP | 3.9348 |
| CLogS | -6.164 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 332.91 |
| Relative PSA | 0.27806 |
| PolarSurfaceArea | 112.32 |
| Druglikeness | 3.9391 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide | 2 - 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
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