6-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Formula:C21H17NO4ClF3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
6-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is not a drug-like molecule.
| MolName | 6-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid |
| MolecularFormula | C21H17NO4ClF3S2 |
| Smiles | OC(CCCCCN(C(/C(/S1)=C/c2ccc(-c(cc(C(F)(F)F)cc3)c3Cl)o2)=O)C1=S)=O |
| InChI | InChI=1S/C21H17ClF3NO4S2/c22-15-7-5-12(21(23,24)25)10-14(15)16-8-6-13(30-16)11-17-19(29)26(20(31)32-17)9-3-1-2-4-18(27)28/h5-8,10-11H,1-4,9H2,(H,27,28) |
| InChIK | PBQISDWZOIGBKO-UHFFFAOYSA-N |
| TotalMolweight | 503.948 |
| Molweight | 503.948 |
| MonoisotopicMass | 503.02396 |
| CLogP | 4.7379 |
| CLogS | -6.967 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 349.95 |
| Relative PSA | 0.29241 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | -11.664 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 6-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid | 2 - 6-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off