2-[2,4-dibromo-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
Formula:C12H7NO4Br2S2
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
2-[2,4-dibromo-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2,4-dibromo-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid |
| MolecularFormula | C12H7NO4Br2S2 |
| Smiles | OC(COc(c(/C=C(/C(N1)=O)\SC1=S)cc(Br)c1)c1Br)=O |
| InChI | InChI=1S/C12H7Br2NO4S2/c13-6-1-5(2-8-11(18)15-12(20)21-8)10(7(14)3-6)19-4-9(16)17/h1-3H,4H2,(H,16,17)(H,15,18,20) |
| InChIK | LKNYWBIQQJMYIX-UHFFFAOYSA-N |
| TotalMolweight | 453.131 |
| Molweight | 453.131 |
| MonoisotopicMass | 450.818321 |
| CLogP | 1.6546 |
| CLogS | -4.961 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 249 |
| Relative PSA | 0.42622 |
| PolarSurfaceArea | 133.02 |
| Druglikeness | 0.83372 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2,4-dibromo-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid | 2 - 2-[2,4-dibromo-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
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