2-[(5E)-4-oxo-5-[(4-piperidin-1-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
Formula:C17H18N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-4-oxo-5-[(4-piperidin-1-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is a drug-like molecule.
| MolName | 2-[(5E)-4-oxo-5-[(4-piperidin-1-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate |
| MolecularFormula | C17H18N2O3S2 |
| Smiles | [O-]C(CN(C(/C(/S1)=C\c(cc2)ccc2[NH+]2CCCCC2)=O)C1=S)=O |
| InChI | InChI=1S/C17H18N2O3S2/c20-15(21)11-19-16(22)14(24-17(19)23)10-12-4-6-13(7-5-12)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9,11H2,(H,20,21) |
| InChIK | IBVLXEZEGGOGEO-UHFFFAOYSA-N |
| TotalMolweight | 362.473 |
| Molweight | 362.473 |
| MonoisotopicMass | 362.075883 |
| CLogP | -1.3071 |
| CLogS | -3.905 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 281.4 |
| Relative PSA | 0.38021 |
| PolarSurfaceArea | 122.27 |
| Druglikeness | -9.2862 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5E)-4-oxo-5-[(4-piperidin-1-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate | 2 - 2-[(5E)-4-oxo-5-[(4-piperidin-1-ium-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
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