2-[(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C12H8NO4ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C12H8NO4ClS2 |
| Smiles | OC(CN(C(/C(/S1)=C\c(cc(cc2)Cl)c2O)=O)C1=S)=O |
| InChI | InChI=1S/C12H8ClNO4S2/c13-7-1-2-8(15)6(3-7)4-9-11(18)14(5-10(16)17)12(19)20-9/h1-4,15H,5H2,(H,16,17) |
| InChIK | ALVBEVHIYVLGOM-UHFFFAOYSA-N |
| TotalMolweight | 329.784 |
| Molweight | 329.784 |
| MonoisotopicMass | 328.958326 |
| CLogP | 0.7874 |
| CLogS | -3.353 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 222.35 |
| Relative PSA | 0.45568 |
| PolarSurfaceArea | 135.23 |
| Druglikeness | -1.674 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| 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-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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