2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
Formula:C19H11NO6ClF3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is not a drug-like molecule.
| MolName | 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid |
| MolecularFormula | C19H11NO6ClF3S2 |
| Smiles | OC(CC(C(O)=O)N(C(/C(/S1)=C/c2ccc(-c(cc(C(F)(F)F)cc3)c3Cl)o2)=O)C1=S)=O |
| InChI | InChI=1S/C19H11ClF3NO6S2/c20-11-3-1-8(19(21,22)23)5-10(11)13-4-2-9(30-13)6-14-16(27)24(18(31)32-14)12(17(28)29)7-15(25)26/h1-6,12H,7H2,(H,25,26)(H,28,29)/t12-/m0/s1 |
| InChIK | WXSHDGCXJHINHP-LBPRGKRZSA-N |
| TotalMolweight | 505.876 |
| Molweight | 505.876 |
| MonoisotopicMass | 504.96684 |
| CLogP | 2.4577 |
| CLogS | -6.01 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 331.51 |
| Relative PSA | 0.38753 |
| PolarSurfaceArea | 165.44 |
| Druglikeness | -4.2607 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| 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)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid | 2 - 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
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