11-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
Formula:C32H33N3O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
11-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is not a drug-like molecule.
| MolName | 11-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid |
| MolecularFormula | C32H33N3O4S2 |
| Smiles | OC(CCCCCCCCCCN(C(/C(/S1)=C/c2cn(-c3ccccc3)nc2-c2cc(cccc3)c3o2)=O)C1=S)=O |
| InChI | InChI=1S/C32H33N3O4S2/c36-29(37)18-10-5-3-1-2-4-6-13-19-34-31(38)28(41-32(34)40)21-24-22-35(25-15-8-7-9-16-25)33-30(24)27-20-23-14-11-12-17-26(23)39-27/h7-9,11-12,14-17,20-22H,1-6,10,13,18-19H2,(H,36,37) |
| InChIK | VZHSDGSEOXGTRA-UHFFFAOYSA-N |
| TotalMolweight | 587.763 |
| Molweight | 587.763 |
| MonoisotopicMass | 587.191247 |
| CLogP | 6.0783 |
| CLogS | -7.707 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 456.19 |
| Relative PSA | 0.26342 |
| PolarSurfaceArea | 145.96 |
| Druglikeness | -4.8543 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56098 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 14 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 11-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid | 2 - 11-[(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
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