2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Formula:C18H14N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is a drug-like molecule.
| MolName | 2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid |
| MolecularFormula | C18H14N2O3S2 |
| Smiles | OC(C(Cc1ccccc1)N(C(/C(/S1)=C\c2cnccc2)=O)C1=S)=O |
| InChI | InChI=1S/C18H14N2O3S2/c21-16-15(10-13-7-4-8-19-11-13)25-18(24)20(16)14(17(22)23)9-12-5-2-1-3-6-12/h1-8,10-11,14H,9H2,(H,22,23)/t14-/m0/s1 |
| InChIK | SOXZZAZQUQZHJV-AWEZNQCLSA-N |
| TotalMolweight | 370.452 |
| Molweight | 370.452 |
| MonoisotopicMass | 370.044583 |
| CLogP | 1.3274 |
| CLogS | -3.631 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 271.6 |
| Relative PSA | 0.36521 |
| PolarSurfaceArea | 127.89 |
| Druglikeness | 1.4239 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid | 2 - 2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-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