2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C20H14N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C20H14N2O5S |
| Smiles | N#Cc1c(CN(C(/C(/S2)=C\c(cccc3)c3OCC(O)=O)=O)C2=O)cccc1 |
| InChI | InChI=1S/C20H14N2O5S/c21-10-14-6-1-2-7-15(14)11-22-19(25)17(28-20(22)26)9-13-5-3-4-8-16(13)27-12-18(23)24/h1-9H,11-12H2,(H,23,24) |
| InChIK | VRHNWPDZQXMDGF-UHFFFAOYSA-N |
| TotalMolweight | 394.406 |
| Molweight | 394.406 |
| MonoisotopicMass | 394.062343 |
| CLogP | 2.056 |
| CLogS | -4.676 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 290.85 |
| Relative PSA | 0.33289 |
| PolarSurfaceArea | 133 |
| Druglikeness | 0.16142 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off