6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
Formula:C21H18NO4F3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid |
| MolecularFormula | C21H18NO4F3S2 |
| Smiles | OC(CCCCCN(C(/C(/S1)=C/c2ccc(-c3cc(C(F)(F)F)ccc3)o2)=O)C1=S)=O |
| InChI | InChI=1S/C21H18F3NO4S2/c22-21(23,24)14-6-4-5-13(11-14)16-9-8-15(29-16)12-17-19(28)25(20(30)31-17)10-3-1-2-7-18(26)27/h4-6,8-9,11-12H,1-3,7,10H2,(H,26,27) |
| InChIK | PCALVVVKRNMPIG-UHFFFAOYSA-N |
| TotalMolweight | 469.503 |
| Molweight | 469.503 |
| MonoisotopicMass | 469.062933 |
| CLogP | 4.1319 |
| CLogS | -6.231 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 334.53 |
| Relative PSA | 0.30589 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | -11.734 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid | 2 - 6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
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