2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanedioic acid
Formula:C19H12NO6F3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanedioic acid is a drug-like molecule.
| MolName | 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanedioic acid |
| MolecularFormula | C19H12NO6F3S2 |
| Smiles | OC(CC(C(O)=O)N(C(/C(/S1)=C/c2ccc(-c3cc(C(F)(F)F)ccc3)o2)=O)C1=S)=O |
| InChI | InChI=1S/C19H12F3NO6S2/c20-19(21,22)10-3-1-2-9(6-10)13-5-4-11(29-13)7-14-16(26)23(18(30)31-14)12(17(27)28)8-15(24)25/h1-7,12H,8H2,(H,24,25)(H,27,28)/t12-/m0/s1 |
| InChIK | KUFORZNNCJMZLU-LBPRGKRZSA-N |
| TotalMolweight | 471.431 |
| Molweight | 471.431 |
| MonoisotopicMass | 471.005813 |
| CLogP | 1.8517 |
| CLogS | -5.274 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 316.09 |
| Relative PSA | 0.40643 |
| PolarSurfaceArea | 165.44 |
| Druglikeness | -4.3301 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanedioic acid | 2 - 2-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanedioic acid
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