3-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Formula:C18H11NO4ClF3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid |
| MolecularFormula | C18H11NO4ClF3S2 |
| Smiles | OC(CCN(C(/C(/S1)=C/c2ccc(-c(cc(C(F)(F)F)cc3)c3Cl)o2)=O)C1=S)=O |
| InChI | InChI=1S/C18H11ClF3NO4S2/c19-12-3-1-9(18(20,21)22)7-11(12)13-4-2-10(27-13)8-14-16(26)23(17(28)29-14)6-5-15(24)25/h1-4,7-8H,5-6H2,(H,24,25) |
| InChIK | IMOXAQYIPWLETJ-UHFFFAOYSA-N |
| TotalMolweight | 461.867 |
| Molweight | 461.867 |
| MonoisotopicMass | 460.97701 |
| CLogP | 3.3747 |
| CLogS | -6.157 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 308.67 |
| Relative PSA | 0.33152 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | -2.0749 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid | 2 - 3-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
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