2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
Formula:C20H15NO3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is a drug-like molecule.
| MolName | 2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid |
| MolecularFormula | C20H15NO3S2 |
| Smiles | OC(C(c1ccccc1)N(C(/C(/S1)=C\C=C\c2ccccc2)=O)C1=S)=O |
| InChI | InChI=1S/C20H15NO3S2/c22-18-16(13-7-10-14-8-3-1-4-9-14)26-20(25)21(18)17(19(23)24)15-11-5-2-6-12-15/h1-13,17H,(H,23,24)/t17-/m1/s1 |
| InChIK | KYPFHZXHBBGHQE-QGZVFWFLSA-N |
| TotalMolweight | 381.475 |
| Molweight | 381.475 |
| MonoisotopicMass | 381.049334 |
| CLogP | 2.4822 |
| CLogS | -4.319 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 285.58 |
| Relative PSA | 0.30892 |
| PolarSurfaceArea | 115 |
| Druglikeness | 3.7762 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid | 2 - 2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
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