3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
Formula:C19H12N4O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is a drug-like molecule.
| MolName | 3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one |
| MolecularFormula | C19H12N4O4S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(C3=Cc(cccc4)c4OC3=O)cs2)cc1)=O |
| InChI | InChI=1S/C19H12N4O4S/c24-18-15(9-13-3-1-2-4-17(13)27-18)16-11-28-19(21-16)22-20-10-12-5-7-14(8-6-12)23(25)26/h1-11H,(H,21,22) |
| InChIK | NZRHBPFXGMWXIU-UHFFFAOYSA-N |
| TotalMolweight | 392.394 |
| Molweight | 392.394 |
| MonoisotopicMass | 392.057926 |
| CLogP | 4.5212 |
| CLogS | -5.077 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 286.33 |
| Relative PSA | 0.37635 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -0.69034 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - 3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one | 2 - 3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
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