2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C12H9NO5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C12H9NO5S2 |
| Smiles | OC(CN(C(/C(/S1)=C/c(cc2)cc(O)c2O)=O)C1=S)=O |
| InChI | InChI=1S/C12H9NO5S2/c14-7-2-1-6(3-8(7)15)4-9-11(18)13(5-10(16)17)12(19)20-9/h1-4,14-15H,5H2,(H,16,17) |
| InChIK | MNPZQUQRMCXSTL-UHFFFAOYSA-N |
| TotalMolweight | 311.337 |
| Molweight | 311.337 |
| MonoisotopicMass | 310.992214 |
| CLogP | -0.1643 |
| CLogS | -2.321 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 213.28 |
| Relative PSA | 0.53648 |
| PolarSurfaceArea | 155.46 |
| Druglikeness | -1.7362 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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