2-[2-[(Z)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C19H14N2O7S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C19H14N2O7S |
| Smiles | [O-][N+](c1ccc(CN(C(/C(/S2)=C/c(cccc3)c3OCC(O)=O)=O)C2=O)cc1)=O |
| InChI | InChI=1S/C19H14N2O7S/c22-17(23)11-28-15-4-2-1-3-13(15)9-16-18(24)20(19(25)29-16)10-12-5-7-14(8-6-12)21(26)27/h1-9H,10-11H2,(H,22,23) |
| InChIK | IETLVDGEDXUAKM-UHFFFAOYSA-N |
| TotalMolweight | 414.393 |
| Molweight | 414.393 |
| MonoisotopicMass | 414.052173 |
| CLogP | 1.2988 |
| CLogS | -4.363 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 292.81 |
| Relative PSA | 0.38824 |
| PolarSurfaceArea | 155.03 |
| Druglikeness | -0.5643 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[2-[(Z)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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