[4-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
Formula:C21H14N4O2ClF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate |
| MolecularFormula | C21H14N4O2ClF3S |
| Smiles | O=C(c1cnccc1)Oc1ccc(/C=N\NC(Nc(cc(C(F)(F)F)cc2)c2Cl)=S)cc1 |
| InChI | InChI=1S/C21H14ClF3N4O2S/c22-17-8-5-15(21(23,24)25)10-18(17)28-20(32)29-27-11-13-3-6-16(7-4-13)31-19(30)14-2-1-9-26-12-14/h1-12H,(H2,28,29,32) |
| InChIK | MDDZKZVZTNJLTQ-UHFFFAOYSA-N |
| TotalMolweight | 478.881 |
| Molweight | 478.881 |
| MonoisotopicMass | 478.047807 |
| CLogP | 5.4761 |
| CLogS | -6.51 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 344.56 |
| Relative PSA | 0.27989 |
| PolarSurfaceArea | 107.7 |
| Druglikeness | -5.1053 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [4-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate | 2 - [4-[(Z)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
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