3-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoic acid
Formula:C17H14N2O5S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
3-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoic acid |
| MolecularFormula | C17H14N2O5S2 |
| Smiles | OC(CCN(C(CC1N(C(/C(/S2)=C/c3ccccc3)=O)C2=S)=O)C1=O)=O |
| InChI | InChI=1S/C17H14N2O5S2/c20-13-9-11(15(23)18(13)7-6-14(21)22)19-16(24)12(26-17(19)25)8-10-4-2-1-3-5-10/h1-5,8,11H,6-7,9H2,(H,21,22)/t11-/m0/s1 |
| InChIK | XYTKSEPRESXXGI-NSHDSACASA-N |
| TotalMolweight | 390.439 |
| Molweight | 390.439 |
| MonoisotopicMass | 390.034413 |
| CLogP | 0.0082 |
| CLogS | -3.064 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 272.9 |
| Relative PSA | 0.43184 |
| PolarSurfaceArea | 152.38 |
| Druglikeness | 5.9637 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoic acid | 2 - 3-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]propanoic acid
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