2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Formula:C23H17N3O5S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is not a drug-like molecule.
| MolName | 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid |
| MolecularFormula | C23H17N3O5S3 |
| Smiles | OS(CCN(C(/C(/S1)=C/c2cn(-c3ccccc3)nc2-c2cc(cccc3)c3o2)=O)C1=S)(=O)=O |
| InChI | InChI=1S/C23H17N3O5S3/c27-22-20(33-23(32)25(22)10-11-34(28,29)30)13-16-14-26(17-7-2-1-3-8-17)24-21(16)19-12-15-6-4-5-9-18(15)31-19/h1-9,12-14H,10-11H2,(H,28,29,30) |
| InChIK | SHZZKCAQNALCPU-UHFFFAOYSA-N |
| TotalMolweight | 511.602 |
| Molweight | 511.602 |
| MonoisotopicMass | 511.033032 |
| CLogP | 0.9647 |
| CLogS | -5.026 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 356.94 |
| Relative PSA | 0.3802 |
| PolarSurfaceArea | 171.41 |
| Druglikeness | -5.6613 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid | 2 - 2-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
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