4-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C29H22N2O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 4-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C29H22N2O4S |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=C(\C(N2CCc3ccccc3)=O)/S/C2=N\c2ccccc2)o1)=O |
| InChI | InChI=1S/C29H22N2O4S/c32-27-26(19-24-15-16-25(35-24)21-11-13-22(14-12-21)28(33)34)36-29(30-23-9-5-2-6-10-23)31(27)18-17-20-7-3-1-4-8-20/h1-16,19H,17-18H2,(H,33,34) |
| InChIK | KIANIRDIRJUGGQ-UHFFFAOYSA-N |
| TotalMolweight | 494.57 |
| Molweight | 494.57 |
| MonoisotopicMass | 494.130028 |
| CLogP | 5.455 |
| CLogS | -6.913 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 373.57 |
| Relative PSA | 0.22978 |
| PolarSurfaceArea | 108.41 |
| Druglikeness | 5.4614 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 4-[5-[(E)-[4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
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