(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C16H10N2O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C16H10N2O5S2 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C(/S1)=C\c(cc2)cc(O)c2O)=O)C1=S)=O |
| InChI | InChI=1S/C16H10N2O5S2/c19-12-6-1-9(7-13(12)20)8-14-15(21)17(16(24)25-14)10-2-4-11(5-3-10)18(22)23/h1-8,19-20H |
| InChIK | ZNWYGQPSLZVNHI-UHFFFAOYSA-N |
| TotalMolweight | 374.396 |
| Molweight | 374.396 |
| MonoisotopicMass | 374.003113 |
| CLogP | 1.2793 |
| CLogS | -4.851 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 258.85 |
| Relative PSA | 0.45857 |
| PolarSurfaceArea | 163.98 |
| Druglikeness | -2.261 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
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