4-[[2-chloro-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C25H17NO5ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[2-chloro-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[[2-chloro-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C25H17NO5ClFS |
| Smiles | OC(c1ccc(COc(ccc(/C=C(\C(N2Cc(cc3)ccc3F)=O)/SC2=O)c2)c2Cl)cc1)=O |
| InChI | InChI=1S/C25H17ClFNO5S/c26-20-11-17(5-10-21(20)33-14-16-1-6-18(7-2-16)24(30)31)12-22-23(29)28(25(32)34-22)13-15-3-8-19(27)9-4-15/h1-12H,13-14H2,(H,30,31) |
| InChIK | TUTJSYMYPNACRG-UHFFFAOYSA-N |
| TotalMolweight | 497.929 |
| Molweight | 497.929 |
| MonoisotopicMass | 497.049999 |
| CLogP | 4.7004 |
| CLogS | -6.514 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 350.67 |
| Relative PSA | 0.23743 |
| PolarSurfaceArea | 109.21 |
| Druglikeness | 2.7884 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[2-chloro-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[2-chloro-4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
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