3-[5-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C22H12NO4F3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C22H12NO4F3S2 |
| Smiles | OC(c1cccc(-c2ccc(/C=C(/C(N3c4cc(C(F)(F)F)ccc4)=O)\SC3=S)o2)c1)=O |
| InChI | InChI=1S/C22H12F3NO4S2/c23-22(24,25)14-5-2-6-15(10-14)26-19(27)18(32-21(26)31)11-16-7-8-17(30-16)12-3-1-4-13(9-12)20(28)29/h1-11H,(H,28,29) |
| InChIK | BEWAZKJPAXDZDV-UHFFFAOYSA-N |
| TotalMolweight | 475.466 |
| Molweight | 475.466 |
| MonoisotopicMass | 475.015983 |
| CLogP | 4.1646 |
| CLogS | -7.234 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 325.49 |
| Relative PSA | 0.31439 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | -3.4474 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[5-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
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