6,8-dibromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
Formula:C19H10N4O4Br2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
6,8-dibromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one is not a drug-like molecule.
| MolName | 6,8-dibromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one |
| MolecularFormula | C19H10N4O4Br2S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2ncc(C3=Cc4cc(Br)cc(Br)c4OC3=O)s2)cc1)=O |
| InChI | InChI=1S/C19H10Br2N4O4S/c20-12-5-11-6-14(18(26)29-17(11)15(21)7-12)16-9-22-19(30-16)24-23-8-10-1-3-13(4-2-10)25(27)28/h1-9H,(H,22,24) |
| InChIK | IYGAEFZNKNEOHX-UHFFFAOYSA-N |
| TotalMolweight | 550.186 |
| Molweight | 550.186 |
| MonoisotopicMass | 547.878948 |
| CLogP | 5.9998 |
| CLogS | -6.831 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 323.59 |
| Relative PSA | 0.33301 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -2.9522 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6,8-dibromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one | 2 - 6,8-dibromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
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