4-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
Formula:C19H14NO4F3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid |
| MolecularFormula | C19H14NO4F3S2 |
| Smiles | OC(CCCN(C(/C(/S1)=C/c2ccc(-c3cc(C(F)(F)F)ccc3)o2)=O)C1=S)=O |
| InChI | InChI=1S/C19H14F3NO4S2/c20-19(21,22)12-4-1-3-11(9-12)14-7-6-13(27-14)10-15-17(26)23(18(28)29-15)8-2-5-16(24)25/h1,3-4,6-7,9-10H,2,5,8H2,(H,24,25) |
| InChIK | SAAVNQLWOVBHQG-UHFFFAOYSA-N |
| TotalMolweight | 441.449 |
| Molweight | 441.449 |
| MonoisotopicMass | 441.031633 |
| CLogP | 3.2231 |
| CLogS | -5.691 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 307.01 |
| Relative PSA | 0.33331 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | -3.0663 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid | 2 - 4-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]butanoic acid
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