(5E)-3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C23H22N2O3S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C23H22N2O3S3 |
| Smiles | [O-][N+](c(cc(/C=C(\C(N1Cc2ccccc2)=O)/SC1=S)cc1)c1SC1CCCCC1)=O |
| InChI | InChI=1S/C23H22N2O3S3/c26-22-21(31-23(29)24(22)15-16-7-3-1-4-8-16)14-17-11-12-20(19(13-17)25(27)28)30-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2 |
| InChIK | JLDTXLDTEIVFKI-UHFFFAOYSA-N |
| TotalMolweight | 470.637 |
| Molweight | 470.637 |
| MonoisotopicMass | 470.079253 |
| CLogP | 3.9983 |
| CLogS | -7.093 |
| H Acceptors | 5 |
| TotalSurfaceArea | 345.2 |
| Relative PSA | 0.31863 |
| PolarSurfaceArea | 148.82 |
| Druglikeness | -5.4494 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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