2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Formula:C12H12N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid |
| MolecularFormula | C12H12N4O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(N2)SC(CC(O)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C12H12N4O5S/c17-10(18)5-9-11(19)14-12(22-9)15-13-6-7-1-3-8(4-2-7)16(20)21/h1-4,6,9,12,15H,5H2,(H,14,19)(H,17,18) |
| InChIK | LJWQIRVUYJHFLW-UHFFFAOYSA-N |
| TotalMolweight | 324.316 |
| Molweight | 324.316 |
| MonoisotopicMass | 324.052841 |
| CLogP | 0.7296 |
| CLogS | -3.129 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 229.21 |
| Relative PSA | 0.53017 |
| PolarSurfaceArea | 161.91 |
| Druglikeness | 1.1681 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
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1 - 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid | 2 - 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
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