2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C12H8N2O6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C12H8N2O6S2 |
| Smiles | [O-][N+](c(cc1)cc(/C=C(/C(N2CC(O)=O)=O)\SC2=S)c1O)=O |
| InChI | InChI=1S/C12H8N2O6S2/c15-8-2-1-7(14(19)20)3-6(8)4-9-11(18)13(5-10(16)17)12(21)22-9/h1-4,15H,5H2,(H,16,17) |
| InChIK | IQMOOQROQJKYOI-UHFFFAOYSA-N |
| TotalMolweight | 340.336 |
| Molweight | 340.336 |
| MonoisotopicMass | 339.982378 |
| CLogP | -0.7402 |
| CLogS | -3.077 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 230.6 |
| Relative PSA | 0.57129 |
| PolarSurfaceArea | 181.05 |
| Druglikeness | -6.7442 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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