3-[(5E)-4-oxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Formula:C21H18N2O3S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
3-[(5E)-4-oxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[(5E)-4-oxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid |
| MolecularFormula | C21H18N2O3S2 |
| Smiles | OC(c1cccc(N(C(/C(/S2)=C\c(cc3)ccc3N3CCCC3)=O)C2=S)c1)=O |
| InChI | InChI=1S/C21H18N2O3S2/c24-19-18(12-14-6-8-16(9-7-14)22-10-1-2-11-22)28-21(27)23(19)17-5-3-4-15(13-17)20(25)26/h3-9,12-13H,1-2,10-11H2,(H,25,26) |
| InChIK | NXMIMYCDHSDHCT-UHFFFAOYSA-N |
| TotalMolweight | 410.517 |
| Molweight | 410.517 |
| MonoisotopicMass | 410.075883 |
| CLogP | 2.8684 |
| CLogS | -5.718 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 298.42 |
| Relative PSA | 0.30752 |
| PolarSurfaceArea | 118.24 |
| Druglikeness | 3.8242 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(5E)-4-oxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid | 2 - 3-[(5E)-4-oxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
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