(2E)-3-(naphthalen-1-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
Formula:C21H16N4O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(2E)-3-(naphthalen-1-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (2E)-3-(naphthalen-1-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one |
| MolecularFormula | C21H16N4O3S |
| Smiles | [O-][N+](c1cccc(/C=N\N=C(/N2Cc3cccc4ccccc34)\SCC2=O)c1)=O |
| InChI | InChI=1S/C21H16N4O3S/c26-20-14-29-21(23-22-12-15-5-3-9-18(11-15)25(27)28)24(20)13-17-8-4-7-16-6-1-2-10-19(16)17/h1-12H,13-14H2 |
| InChIK | TUXUKMFRAIEAAC-UHFFFAOYSA-N |
| TotalMolweight | 404.449 |
| Molweight | 404.449 |
| MonoisotopicMass | 404.094311 |
| CLogP | 4.5125 |
| CLogS | -6.538 |
| H Acceptors | 7 |
| TotalSurfaceArea | 298.58 |
| Relative PSA | 0.29312 |
| PolarSurfaceArea | 116.15 |
| Druglikeness | 2.71E-04 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2E)-3-(naphthalen-1-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one | 2 - (2E)-3-(naphthalen-1-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
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