6-bromo-3-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
Formula:C19H11N4O4BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
6-bromo-3-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one is not a drug-like molecule.
| MolName | 6-bromo-3-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one |
| MolecularFormula | C19H11N4O4BrS |
| Smiles | [O-][N+](c1cccc(/C=N\Nc2ncc(C3=Cc(cc(cc4)Br)c4OC3=O)s2)c1)=O |
| InChI | InChI=1S/C19H11BrN4O4S/c20-13-4-5-16-12(7-13)8-15(18(25)28-16)17-10-21-19(29-17)23-22-9-11-2-1-3-14(6-11)24(26)27/h1-10H,(H,21,23) |
| InChIK | GWSKBAJVWAGDFZ-UHFFFAOYSA-N |
| TotalMolweight | 471.29 |
| Molweight | 471.29 |
| MonoisotopicMass | 469.968437 |
| CLogP | 5.2746 |
| CLogS | -5.997 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 304.96 |
| Relative PSA | 0.35336 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -2.9522 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-bromo-3-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one | 2 - 6-bromo-3-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
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