(5E)-5-[[3-nitro-4-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C16H8N3O3F3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[[3-nitro-4-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[[3-nitro-4-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C16H8N3O3F3S3 |
| Smiles | [O-][N+](c(cc(/C=C(\C(N1)=O)/SC1=S)cc1)c1Sc1ncc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C16H8F3N3O3S3/c17-16(18,19)9-2-4-13(20-7-9)27-11-3-1-8(5-10(11)22(24)25)6-12-14(23)21-15(26)28-12/h1-7H,(H,21,23,26) |
| InChIK | PTEBZDPUWVVWQU-UHFFFAOYSA-N |
| TotalMolweight | 443.45 |
| Molweight | 443.45 |
| MonoisotopicMass | 442.967986 |
| CLogP | 1.9885 |
| CLogS | -5.492 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 293.02 |
| Relative PSA | 0.4398 |
| PolarSurfaceArea | 170.5 |
| Druglikeness | -9.9007 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5E)-5-[[3-nitro-4-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-5-[[3-nitro-4-[5-(trifluoromethyl)pyridin-2-yl]sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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