2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C12H8NO4BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C12H8NO4BrS2 |
| Smiles | OC(CN(C(/C(/S1)=C\c(cc2)cc(Br)c2O)=O)C1=S)=O |
| InChI | InChI=1S/C12H8BrNO4S2/c13-7-3-6(1-2-8(7)15)4-9-11(18)14(5-10(16)17)12(19)20-9/h1-4,15H,5H2,(H,16,17) |
| InChIK | KJRDZNXQXQNIKF-UHFFFAOYSA-N |
| TotalMolweight | 374.235 |
| Molweight | 374.235 |
| MonoisotopicMass | 372.90781 |
| CLogP | 0.9066 |
| CLogS | -3.451 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 225.56 |
| Relative PSA | 0.44919 |
| PolarSurfaceArea | 135.23 |
| Druglikeness | -3.5262 |
| 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 | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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