(5E)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
Formula:C19H13N2O4F3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one |
| MolecularFormula | C19H13N2O4F3S3 |
| Smiles | [O-][N+](c(cc(/C=C(\C(N1c2cc(C(F)(F)F)ccc2)=O)/SC1=S)cc1)c1SCCO)=O |
| InChI | InChI=1S/C19H13F3N2O4S3/c20-19(21,22)12-2-1-3-13(10-12)23-17(26)16(31-18(23)29)9-11-4-5-15(30-7-6-25)14(8-11)24(27)28/h1-5,8-10,25H,6-7H2 |
| InChIK | VOKMQCMAAXACIK-UHFFFAOYSA-N |
| TotalMolweight | 486.514 |
| Molweight | 486.514 |
| MonoisotopicMass | 485.998952 |
| CLogP | 2.8665 |
| CLogS | -6.794 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 326.97 |
| Relative PSA | 0.37646 |
| PolarSurfaceArea | 169.05 |
| Druglikeness | -9.4029 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one | 2 - (5E)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
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