2-[(5E)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Formula:C21H16N2O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid |
| MolecularFormula | C21H16N2O5S2 |
| Smiles | [O-][N+](c1ccc(/C=C/C=C(\C(N2C(Cc3ccccc3)C(O)=O)=O)/SC2=S)cc1)=O |
| InChI | InChI=1S/C21H16N2O5S2/c24-19-18(8-4-7-14-9-11-16(12-10-14)23(27)28)30-21(29)22(19)17(20(25)26)13-15-5-2-1-3-6-15/h1-12,17H,13H2,(H,25,26)/t17-/m0/s1 |
| InChIK | LAVLUVFDSPKJCP-KRWDZBQOSA-N |
| TotalMolweight | 440.499 |
| Molweight | 440.499 |
| MonoisotopicMass | 440.050063 |
| CLogP | 2.0633 |
| CLogS | -5.198 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.01 |
| Relative PSA | 0.3673 |
| PolarSurfaceArea | 160.82 |
| Druglikeness | -3.3074 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(5E)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid | 2 - 2-[(5E)-5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-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