3-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Formula:C22H20N2O3S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
3-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid |
| MolecularFormula | C22H20N2O3S2 |
| Smiles | OC(c1cccc(N(C(/C(/S2)=C\c(cc3)ccc3N3CCCCC3)=O)C2=S)c1)=O |
| InChI | InChI=1S/C22H20N2O3S2/c25-20-19(13-15-7-9-17(10-8-15)23-11-2-1-3-12-23)29-22(28)24(20)18-6-4-5-16(14-18)21(26)27/h4-10,13-14H,1-3,11-12H2,(H,26,27) |
| InChIK | UNXHRKPRWBBSIL-UHFFFAOYSA-N |
| TotalMolweight | 424.544 |
| Molweight | 424.544 |
| MonoisotopicMass | 424.091533 |
| CLogP | 3.2104 |
| CLogS | -5.988 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 312.18 |
| Relative PSA | 0.29397 |
| PolarSurfaceArea | 118.24 |
| Druglikeness | 2.3034 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid | 2 - 3-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
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