2-[(5E)-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C20H13NO4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(5E)-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C20H13NO4S2 |
| Smiles | OC(CN(C(/C(/S1)=C\c2ccc(-c3cccc4ccccc34)o2)=O)C1=S)=O |
| InChI | InChI=1S/C20H13NO4S2/c22-18(23)11-21-19(24)17(27-20(21)26)10-13-8-9-16(25-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-10H,11H2,(H,22,23) |
| InChIK | GTYMCKKFGDWJHK-UHFFFAOYSA-N |
| TotalMolweight | 395.458 |
| Molweight | 395.458 |
| MonoisotopicMass | 395.028599 |
| CLogP | 2.6604 |
| CLogS | -5.979 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 284.63 |
| Relative PSA | 0.35952 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | -0.80347 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5E)-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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