4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
Formula:C18H14N4O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine is not a drug-like molecule.
| MolName | 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine |
| MolecularFormula | C18H14N4O4S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2nc(-c(cc3)cc4c3OCCO4)cs2)cc1)=O |
| InChI | InChI=1S/C18H14N4O4S/c23-22(24)14-4-1-12(2-5-14)10-19-21-18-20-15(11-27-18)13-3-6-16-17(9-13)26-8-7-25-16/h1-6,9-11H,7-8H2,(H,20,21) |
| InChIK | ULDPYJKUFWFOPI-UHFFFAOYSA-N |
| TotalMolweight | 382.399 |
| Molweight | 382.399 |
| MonoisotopicMass | 382.073576 |
| CLogP | 5.1032 |
| CLogS | -5.302 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 281.39 |
| Relative PSA | 0.37215 |
| PolarSurfaceArea | 129.8 |
| Druglikeness | -8.4864 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine | 2 - 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
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