(2S)-2-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
Formula:C17H18NO5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-2-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is a drug-like molecule.
| MolName | (2S)-2-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate |
| MolecularFormula | C17H18NO5S2 |
| Smiles | CC(C)[C@@H](C([O-])=O)N(C(/C(/S1)=C\c(cc(cc2)OC)c2OC)=O)C1=S |
| InChI | InChI=1S/C17H19NO5S2/c1-9(2)14(16(20)21)18-15(19)13(25-17(18)24)8-10-7-11(22-3)5-6-12(10)23-4/h5-9,14H,1-4H3,(H,20,21)/p-1/t14-/m0/s1 |
| InChIK | QRPFLBNGSUZPSD-AWEZNQCLSA-M |
| TotalMolweight | 380.464 |
| Molweight | 380.464 |
| MonoisotopicMass | 380.062639 |
| CLogP | -0.6569 |
| CLogS | -3.757 |
| H Acceptors | 6 |
| TotalSurfaceArea | 282.04 |
| Relative PSA | 0.38789 |
| PolarSurfaceArea | 136.29 |
| Druglikeness | 4.1568 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-2-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate | 2 - (2S)-2-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
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