(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C17H10N2O5ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C17H10N2O5ClFS |
| Smiles | [O-][N+](c(cc(/C=C(\C(N1Cc(c(F)ccc2)c2Cl)=O)/SC1=O)cc1)c1O)=O |
| InChI | InChI=1S/C17H10ClFN2O5S/c18-11-2-1-3-12(19)10(11)8-20-16(23)15(27-17(20)24)7-9-4-5-14(22)13(6-9)21(25)26/h1-7,22H,8H2 |
| InChIK | GLNARBCXKLJSBG-UHFFFAOYSA-N |
| TotalMolweight | 408.792 |
| Molweight | 408.792 |
| MonoisotopicMass | 407.998298 |
| CLogP | 2.5999 |
| CLogS | -5.324 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 273.07 |
| Relative PSA | 0.33193 |
| PolarSurfaceArea | 128.73 |
| Druglikeness | -1.9775 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
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