2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
Formula:C13H8NO3F3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C13H8NO3F3S2 |
| Smiles | OC(CN(C(/C(/S1)=C\c2ccc(C(F)(F)F)cc2)=O)C1=S)=O |
| InChI | InChI=1S/C13H8F3NO3S2/c14-13(15,16)8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)22-9/h1-5H,6H2,(H,18,19) |
| InChIK | PCBRQAADESOVBU-UHFFFAOYSA-N |
| TotalMolweight | 347.337 |
| Molweight | 347.337 |
| MonoisotopicMass | 346.989768 |
| CLogP | 1.3754 |
| CLogS | -3.691 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 230.04 |
| Relative PSA | 0.3835 |
| PolarSurfaceArea | 115 |
| Druglikeness | -8.9262 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
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