2-[2-bromo-4-iodo-6-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C19H12N2O7BrIS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-bromo-4-iodo-6-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is not a drug-like molecule.
| MolName | 2-[2-bromo-4-iodo-6-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C19H12N2O7BrIS |
| Smiles | [O-][N+](c1cccc(CN(C(/C(/S2)=C\c3cc(I)cc(Br)c3OCC(O)=O)=O)C2=O)c1)=O |
| InChI | InChI=1S/C19H12BrIN2O7S/c20-14-7-12(21)5-11(17(14)30-9-16(24)25)6-15-18(26)22(19(27)31-15)8-10-2-1-3-13(4-10)23(28)29/h1-7H,8-9H2,(H,24,25) |
| InChIK | BSCTYDBKCHUARK-UHFFFAOYSA-N |
| TotalMolweight | 619.181 |
| Molweight | 619.181 |
| MonoisotopicMass | 617.859332 |
| CLogP | 2.4611 |
| CLogS | -6.213 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 337.72 |
| Relative PSA | 0.33661 |
| PolarSurfaceArea | 155.03 |
| Druglikeness | -1.9187 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[2-bromo-4-iodo-6-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-bromo-4-iodo-6-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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