2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Formula:C21H17NO3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is a drug-like molecule.
| MolName | 2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid |
| MolecularFormula | C21H17NO3S2 |
| Smiles | OC(C(Cc1ccccc1)N(C(/C(/S1)=C\C=C\c2ccccc2)=O)C1=S)=O |
| InChI | InChI=1S/C21H17NO3S2/c23-19-18(13-7-12-15-8-3-1-4-9-15)27-21(26)22(19)17(20(24)25)14-16-10-5-2-6-11-16/h1-13,17H,14H2,(H,24,25)/t17-/m0/s1 |
| InChIK | HZNVHHBVHKJAGC-KRWDZBQOSA-N |
| TotalMolweight | 395.502 |
| Molweight | 395.502 |
| MonoisotopicMass | 395.064984 |
| CLogP | 2.9849 |
| CLogS | -4.738 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 299.34 |
| Relative PSA | 0.29472 |
| PolarSurfaceArea | 115 |
| Druglikeness | 1.6498 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid | 2 - 2-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off