3-[5-[(E)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C23H15N2O6BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(E)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(E)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C23H15N2O6BrS |
| Smiles | OC(c1cccc(-c2ccc(/C=C(\C(N3CC(Nc(cc4)ccc4Br)=O)=O)/SC3=O)o2)c1)=O |
| InChI | InChI=1S/C23H15BrN2O6S/c24-15-4-6-16(7-5-15)25-20(27)12-26-21(28)19(33-23(26)31)11-17-8-9-18(32-17)13-2-1-3-14(10-13)22(29)30/h1-11H,12H2,(H,25,27)(H,29,30) |
| InChIK | IEIYVUWNRQVARY-UHFFFAOYSA-N |
| TotalMolweight | 527.35 |
| Molweight | 527.35 |
| MonoisotopicMass | 525.983419 |
| CLogP | 3.6839 |
| CLogS | -6.368 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 342.67 |
| Relative PSA | 0.32647 |
| PolarSurfaceArea | 142.22 |
| Druglikeness | 4.1189 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[5-[(E)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(E)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
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