(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
Formula:C27H21N3O2ClFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is not a drug-like molecule.
| MolName | (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide |
| MolecularFormula | C27H21N3O2ClFS |
| Smiles | N#C/C(/C(NCCc1ccccc1)=O)=C(\N1c(cc2)ccc2F)/SC(Cc2cccc(Cl)c2)C1=O |
| InChI | InChI=1S/C27H21ClFN3O2S/c28-20-8-4-7-19(15-20)16-24-26(34)32(22-11-9-21(29)10-12-22)27(35-24)23(17-30)25(33)31-14-13-18-5-2-1-3-6-18/h1-12,15,24H,13-14,16H2,(H,31,33)/t24-/m0/s1 |
| InChIK | KWOKMBZJLFCMFB-DEOSSOPVSA-N |
| TotalMolweight | 506 |
| Molweight | 506 |
| MonoisotopicMass | 505.102702 |
| CLogP | 5.5614 |
| CLogS | -6.792 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 374.21 |
| Relative PSA | 0.19278 |
| PolarSurfaceArea | 98.5 |
| Druglikeness | 0.41982 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide | 2 - (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off