2-[(5E)-5-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C17H11NO6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C17H11NO6S2 |
| Smiles | OC(CN(C(/C(/S1)=C\c(cc2)ccc2OC(c2ccco2)=O)=O)C1=S)=O |
| InChI | InChI=1S/C17H11NO6S2/c19-14(20)9-18-15(21)13(26-17(18)25)8-10-3-5-11(6-4-10)24-16(22)12-2-1-7-23-12/h1-8H,9H2,(H,19,20) |
| InChIK | ODCLDVLYEJBJDW-UHFFFAOYSA-N |
| TotalMolweight | 389.407 |
| Molweight | 389.407 |
| MonoisotopicMass | 389.002779 |
| CLogP | 1.1463 |
| CLogS | -4.065 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 277.78 |
| Relative PSA | 0.45133 |
| PolarSurfaceArea | 154.44 |
| Druglikeness | -1.7516 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5E)-5-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-5-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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