4-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Formula:C19H13NO4ClF3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid |
| MolecularFormula | C19H13NO4ClF3S2 |
| Smiles | OC(CCCN(C(/C(/S1)=C/c2ccc(-c(cc(C(F)(F)F)cc3)c3Cl)o2)=O)C1=S)=O |
| InChI | InChI=1S/C19H13ClF3NO4S2/c20-13-5-3-10(19(21,22)23)8-12(13)14-6-4-11(28-14)9-15-17(27)24(18(29)30-15)7-1-2-16(25)26/h3-6,8-9H,1-2,7H2,(H,25,26) |
| InChIK | LMODXJILMSXOII-UHFFFAOYSA-N |
| TotalMolweight | 475.894 |
| Molweight | 475.894 |
| MonoisotopicMass | 474.99266 |
| CLogP | 3.8291 |
| CLogS | -6.427 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 322.43 |
| Relative PSA | 0.31737 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | -2.9995 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid | 2 - 4-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
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