(5E)-5-[[5-(2-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-(2-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-(2-nitrophenyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C19H16N2O5S2 |
| Smiles | [O-][N+](c(cccc1)c1-c1ccc(/C=C(\C(N2CC3OCCC3)=O)/SC2=S)o1)=O |
| InChI | InChI=1S/C19H16N2O5S2/c22-18-17(28-19(27)20(18)11-13-4-3-9-25-13)10-12-7-8-16(26-12)14-5-1-2-6-15(14)21(23)24/h1-2,5-8,10,13H,3-4,9,11H2/t13-/m1/s1 |
| InChIK | ZTLRPNBAVPUXJC-CYBMUJFWSA-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 | 0.53571 |
| 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 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
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