4-(4-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine
Formula:C16H9N4O2Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-(4-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine is not a drug-like molecule.
| MolName | 4-(4-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine |
| MolecularFormula | C16H9N4O2Cl3S |
| Smiles | [O-][N+](c(cc1)ccc1-c1csc(N/N=C/c(c(Cl)c(cc2)Cl)c2Cl)n1)=O |
| InChI | InChI=1S/C16H9Cl3N4O2S/c17-12-5-6-13(18)15(19)11(12)7-20-22-16-21-14(8-26-16)9-1-3-10(4-2-9)23(24)25/h1-8H,(H,21,22) |
| InChIK | IGIBFGNPVNUODV-UHFFFAOYSA-N |
| TotalMolweight | 427.698 |
| Molweight | 427.698 |
| MonoisotopicMass | 425.951177 |
| CLogP | 6.9424 |
| CLogS | -7.328 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 293.63 |
| Relative PSA | 0.28853 |
| PolarSurfaceArea | 111.34 |
| Druglikeness | -1.2517 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-(4-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine | 2 - 4-(4-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine
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