N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]butanediamide
Formula:C16H13N3O2ClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]butanediamide is a drug-like molecule.
| MolName | N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]butanediamide |
| MolecularFormula | C16H13N3O2ClF3S |
| Smiles | O=C(CCC(N/N=C\c1cccs1)=O)Nc(cc(C(F)(F)F)cc1)c1Cl |
| InChI | InChI=1S/C16H13ClF3N3O2S/c17-12-4-3-10(16(18,19)20)8-13(12)22-14(24)5-6-15(25)23-21-9-11-2-1-7-26-11/h1-4,7-9H,5-6H2,(H,22,24)(H,23,25) |
| InChIK | JLKFCEODKQBYDO-UHFFFAOYSA-N |
| TotalMolweight | 403.811 |
| Molweight | 403.811 |
| MonoisotopicMass | 403.036908 |
| CLogP | 4.3736 |
| CLogS | -5.589 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 284.54 |
| Relative PSA | 0.28421 |
| PolarSurfaceArea | 98.8 |
| Druglikeness | -1.9404 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]butanediamide | 2 - N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]butanediamide
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