4-(3-nitrophenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
Formula:C17H11N4O2F3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
4-(3-nitrophenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine is not a drug-like molecule.
| MolName | 4-(3-nitrophenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine |
| MolecularFormula | C17H11N4O2F3S |
| Smiles | [O-][N+](c1cccc(-c2csc(N/N=C/c3c(C(F)(F)F)cccc3)n2)c1)=O |
| InChI | InChI=1S/C17H11F3N4O2S/c18-17(19,20)14-7-2-1-4-12(14)9-21-23-16-22-15(10-27-16)11-5-3-6-13(8-11)24(25)26/h1-10H,(H,22,23) |
| InChIK | PHEWEASKYLLRDW-UHFFFAOYSA-N |
| TotalMolweight | 392.36 |
| Molweight | 392.36 |
| MonoisotopicMass | 392.05548 |
| CLogP | 5.9727 |
| CLogS | -5.898 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 276.83 |
| Relative PSA | 0.30604 |
| PolarSurfaceArea | 111.34 |
| Druglikeness | -8.4748 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-(3-nitrophenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine | 2 - 4-(3-nitrophenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
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