2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
Formula:C19H14N2O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is a drug-like molecule.
| MolName | 2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid |
| MolecularFormula | C19H14N2O5S2 |
| Smiles | [O-][N+](c1cccc(/C=C(\C(N2C(Cc3ccccc3)C(O)=O)=O)/SC2=S)c1)=O |
| InChI | InChI=1S/C19H14N2O5S2/c22-17-16(11-13-7-4-8-14(9-13)21(25)26)28-19(27)20(17)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15H,10H2,(H,23,24)/t15-/m0/s1 |
| InChIK | URSGPXOBQKRWAO-HNNXBMFYSA-N |
| TotalMolweight | 414.461 |
| Molweight | 414.461 |
| MonoisotopicMass | 414.034413 |
| CLogP | 1.4067 |
| CLogS | -4.886 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 296.51 |
| Relative PSA | 0.40012 |
| PolarSurfaceArea | 160.82 |
| Druglikeness | -3.5432 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid | 2 - 2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
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