2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
Formula:C17H12N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is a drug-like molecule.
| MolName | 2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid |
| MolecularFormula | C17H12N2O3S2 |
| Smiles | OC(C(c1ccccc1)N(C(/C(/S1)=C\c2cnccc2)=O)C1=S)=O |
| InChI | InChI=1S/C17H12N2O3S2/c20-15-13(9-11-5-4-8-18-10-11)24-17(23)19(15)14(16(21)22)12-6-2-1-3-7-12/h1-10,14H,(H,21,22)/t14-/m1/s1 |
| InChIK | NEKSCRPLGMYFGM-CQSZACIVSA-N |
| TotalMolweight | 356.425 |
| Molweight | 356.425 |
| MonoisotopicMass | 356.028933 |
| CLogP | 0.8247 |
| CLogS | -3.212 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 257.84 |
| Relative PSA | 0.3847 |
| PolarSurfaceArea | 127.89 |
| Druglikeness | 3.5467 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid | 2 - 2-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
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