2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C19H14NO5BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C19H14NO5BrS |
| Smiles | OC(COc1ccc(/C=C(\C(N2Cc3cccc(Br)c3)=O)/SC2=O)cc1)=O |
| InChI | InChI=1S/C19H14BrNO5S/c20-14-3-1-2-13(8-14)10-21-18(24)16(27-19(21)25)9-12-4-6-15(7-5-12)26-11-17(22)23/h1-9H,10-11H2,(H,22,23) |
| InChIK | XONDPJVAAFZWTO-UHFFFAOYSA-N |
| TotalMolweight | 448.292 |
| Molweight | 448.292 |
| MonoisotopicMass | 446.977605 |
| CLogP | 2.9456 |
| CLogS | -4.737 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 287.77 |
| Relative PSA | 0.28933 |
| PolarSurfaceArea | 109.21 |
| Druglikeness | 2.6514 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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