(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
Formula:C17H8N2O3ClF3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one |
| MolecularFormula | C17H8N2O3ClF3S2 |
| Smiles | [O-][N+](c(cc1)cc(/C=C(\C(N2c3cc(C(F)(F)F)ccc3)=O)/SC2=S)c1Cl)=O |
| InChI | InChI=1S/C17H8ClF3N2O3S2/c18-13-5-4-12(23(25)26)6-9(13)7-14-15(24)22(16(27)28-14)11-3-1-2-10(8-11)17(19,20)21/h1-8H |
| InChIK | HFKPMMGRLIISID-UHFFFAOYSA-N |
| TotalMolweight | 444.841 |
| Molweight | 444.841 |
| MonoisotopicMass | 443.961694 |
| CLogP | 3.425 |
| CLogS | -6.957 |
| H Acceptors | 5 |
| TotalSurfaceArea | 291.03 |
| Relative PSA | 0.31784 |
| PolarSurfaceArea | 123.52 |
| Druglikeness | -9.4079 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one | 2 - (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
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