4-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C22H14NO5FS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C22H14NO5FS |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=C(\C(N2Cc(cc3)ccc3F)=O)/SC2=O)o1)=O |
| InChI | InChI=1S/C22H14FNO5S/c23-16-7-1-13(2-8-16)12-24-20(25)19(30-22(24)28)11-17-9-10-18(29-17)14-3-5-15(6-4-14)21(26)27/h1-11H,12H2,(H,26,27) |
| InChIK | OTNOEZRPNXYXSZ-UHFFFAOYSA-N |
| TotalMolweight | 423.419 |
| Molweight | 423.419 |
| MonoisotopicMass | 423.057672 |
| CLogP | 3.6852 |
| CLogS | -5.897 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 301.18 |
| Relative PSA | 0.29009 |
| PolarSurfaceArea | 113.12 |
| Druglikeness | 3.7981 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
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