2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
Formula:C23H14N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one is not a drug-like molecule.
| MolName | 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one |
| MolecularFormula | C23H14N4O4S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(C3=Cc(c4ccccc4cc4)c4OC3=O)cs2)cc1)=O |
| InChI | InChI=1S/C23H14N4O4S/c28-22-19(11-18-17-4-2-1-3-15(17)7-10-21(18)31-22)20-13-32-23(25-20)26-24-12-14-5-8-16(9-6-14)27(29)30/h1-13H,(H,25,26) |
| InChIK | GLRDPQZDDBSERX-UHFFFAOYSA-N |
| TotalMolweight | 442.454 |
| Molweight | 442.454 |
| MonoisotopicMass | 442.073576 |
| CLogP | 5.7156 |
| CLogS | -6.683 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 320.93 |
| Relative PSA | 0.33577 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -0.69034 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one | 2 - 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
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