6-nitro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
Formula:C19H11N5O6S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
6-nitro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one is not a drug-like molecule.
| MolName | 6-nitro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one |
| MolecularFormula | C19H11N5O6S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2ncc(C3=Cc(cc(cc4)[N+]([O-])=O)c4OC3=O)s2)cc1)=O |
| InChI | InChI=1S/C19H11N5O6S/c25-18-15(8-12-7-14(24(28)29)5-6-16(12)30-18)17-10-20-19(31-17)22-21-9-11-1-3-13(4-2-11)23(26)27/h1-10H,(H,20,22) |
| InChIK | DQQDFXGSSIPIRY-UHFFFAOYSA-N |
| TotalMolweight | 437.391 |
| Molweight | 437.391 |
| MonoisotopicMass | 437.043005 |
| CLogP | 3.6278 |
| CLogS | -5.623 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 310 |
| Relative PSA | 0.44574 |
| PolarSurfaceArea | 183.46 |
| Druglikeness | -1.1622 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 6-nitro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one | 2 - 6-nitro-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
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