4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
Formula:C18H12N2O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid |
| MolecularFormula | C18H12N2O6S |
| Smiles | [O-][N+](c1cccc(CN(C(/C(/S2)=C\c(cc3)ccc3C(O)=O)=O)C2=O)c1)=O |
| InChI | InChI=1S/C18H12N2O6S/c21-16-15(9-11-4-6-13(7-5-11)17(22)23)27-18(24)19(16)10-12-2-1-3-14(8-12)20(25)26/h1-9H,10H2,(H,22,23) |
| InChIK | RHUXRQIHMDTANE-UHFFFAOYSA-N |
| TotalMolweight | 384.367 |
| Molweight | 384.367 |
| MonoisotopicMass | 384.041608 |
| CLogP | 1.7239 |
| CLogS | -4.583 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 269.05 |
| Relative PSA | 0.38536 |
| PolarSurfaceArea | 145.8 |
| Druglikeness | -0.78841 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid | 2 - 4-[(E)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
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