3-[5-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C27H23N3O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C27H23N3O6S |
| Smiles | OC(c1cccc(-c2ccc(/C=C(\C(N3CC(N(CC4)CCN4c4ccccc4)=O)=O)/SC3=O)o2)c1)=O |
| InChI | InChI=1S/C27H23N3O6S/c31-24(29-13-11-28(12-14-29)20-7-2-1-3-8-20)17-30-25(32)23(37-27(30)35)16-21-9-10-22(36-21)18-5-4-6-19(15-18)26(33)34/h1-10,15-16H,11-14,17H2,(H,33,34) |
| InChIK | SYVRCXMNSMZPFZ-UHFFFAOYSA-N |
| TotalMolweight | 517.561 |
| Molweight | 517.561 |
| MonoisotopicMass | 517.130757 |
| CLogP | 3.0901 |
| CLogS | -5.079 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 374.72 |
| Relative PSA | 0.28691 |
| PolarSurfaceArea | 136.67 |
| Druglikeness | 8.4756 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.59459 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(E)-[2,4-dioxo-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
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