2-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
Formula:C20H13N2O5BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C20H13N2O5BrS |
| Smiles | N#Cc1c(COc(cc2)c(/C=C(/C(N3CC(O)=O)=O)\SC3=O)cc2Br)cccc1 |
| InChI | InChI=1S/C20H13BrN2O5S/c21-15-5-6-16(28-11-13-4-2-1-3-12(13)9-22)14(7-15)8-17-19(26)23(10-18(24)25)20(27)29-17/h1-8H,10-11H2,(H,24,25) |
| InChIK | MFIYGXFQQZDXGZ-UHFFFAOYSA-N |
| TotalMolweight | 473.302 |
| Molweight | 473.302 |
| MonoisotopicMass | 471.972854 |
| CLogP | 2.7812 |
| CLogS | -5.51 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 309.48 |
| Relative PSA | 0.31285 |
| PolarSurfaceArea | 133 |
| Druglikeness | -7.6175 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off