2-[4-bromo-2-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C19H12NO5BrCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[4-bromo-2-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is not a drug-like molecule.
| MolName | 2-[4-bromo-2-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C19H12NO5BrCl2S |
| Smiles | OC(COc(cc1)c(/C=C(\C(N2Cc(cc3)cc(Cl)c3Cl)=O)/SC2=O)cc1Br)=O |
| InChI | InChI=1S/C19H12BrCl2NO5S/c20-12-2-4-15(28-9-17(24)25)11(6-12)7-16-18(26)23(19(27)29-16)8-10-1-3-13(21)14(22)5-10/h1-7H,8-9H2,(H,24,25) |
| InChIK | CUOZADIQENXMLV-UHFFFAOYSA-N |
| TotalMolweight | 517.182 |
| Molweight | 517.182 |
| MonoisotopicMass | 514.899659 |
| CLogP | 4.1576 |
| CLogS | -6.209 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 318.61 |
| Relative PSA | 0.26132 |
| PolarSurfaceArea | 109.21 |
| Druglikeness | 2.711 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-bromo-2-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-bromo-2-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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