(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C19H16N2O5S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C19H16N2O5S2 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=C(\C(N2CC3OCCC3)=O)/SC2=S)o1)=O |
| InChI | InChI=1S/C19H16N2O5S2/c22-18-17(28-19(27)20(18)11-15-2-1-9-25-15)10-14-7-8-16(26-14)12-3-5-13(6-4-12)21(23)24/h3-8,10,15H,1-2,9,11H2/t15-/m1/s1 |
| InChIK | IBUSPESPUDCXKV-OAHLLOKOSA-N |
| TotalMolweight | 416.477 |
| Molweight | 416.477 |
| MonoisotopicMass | 416.050063 |
| CLogP | 1.7142 |
| CLogS | -5.743 |
| H Acceptors | 7 |
| TotalSurfaceArea | 299.88 |
| Relative PSA | 0.38886 |
| PolarSurfaceArea | 145.89 |
| Druglikeness | -1.4115 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
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