2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Formula:C23H16N5O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C23H16N5O4ClS |
| Smiles | [O-][N+](c1cccc(/C=N\NC(CSC(N2c(cc3)ccc3Cl)=Nc(cccc3)c3C2=O)=O)c1)=O |
| InChI | InChI=1S/C23H16ClN5O4S/c24-16-8-10-17(11-9-16)28-22(31)19-6-1-2-7-20(19)26-23(28)34-14-21(30)27-25-13-15-4-3-5-18(12-15)29(32)33/h1-13H,14H2,(H,27,30) |
| InChIK | PYQVZYCHOYHDPZ-UHFFFAOYSA-N |
| TotalMolweight | 493.93 |
| Molweight | 493.93 |
| MonoisotopicMass | 493.061152 |
| CLogP | 3.8949 |
| CLogS | -7.321 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 354.61 |
| Relative PSA | 0.3159 |
| PolarSurfaceArea | 145.25 |
| Druglikeness | 0.64281 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide | 2 - 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
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