(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
Formula:C24H13N5O6ClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is not a drug-like molecule.
| MolName | (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine |
| MolecularFormula | C24H13N5O6ClF3S |
| Smiles | [O-][N+](c(cc1)ccc1C(N1/N=C\c(cc2OCOc2c2)c2[N+]([O-])=O)=CS/C1=N\c(cc(C(F)(F)F)cc1)c1Cl)=O |
| InChI | InChI=1S/C24H13ClF3N5O6S/c25-17-6-3-15(24(26,27)28)8-18(17)30-23-31(20(11-40-23)13-1-4-16(5-2-13)32(34)35)29-10-14-7-21-22(39-12-38-21)9-19(14)33(36)37/h1-11H,12H2 |
| InChIK | OYFFIPDUOVYXGQ-UHFFFAOYSA-N |
| TotalMolweight | 591.909 |
| Molweight | 591.909 |
| MonoisotopicMass | 591.022716 |
| CLogP | 5.0866 |
| CLogS | -8.779 |
| H Acceptors | 11 |
| TotalSurfaceArea | 391.99 |
| Relative PSA | 0.31863 |
| PolarSurfaceArea | 163.36 |
| Druglikeness | -8.5597 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.375 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine | 2 - (Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
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