2-chloro-5-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H11N2O6ClS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-chloro-5-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H11N2O6ClS2 |
| Smiles | [O-][N+](c(cc1)ccc1N(C(/C(/S1)=C\c2ccc(-c(cc3)cc(C(O)=O)c3Cl)o2)=O)C1=S)=O |
| InChI | InChI=1S/C21H11ClN2O6S2/c22-16-7-1-11(9-15(16)20(26)27)17-8-6-14(30-17)10-18-19(25)23(21(31)32-18)12-2-4-13(5-3-12)24(28)29/h1-10H,(H,26,27) |
| InChIK | JGPULDZBVSGRNT-UHFFFAOYSA-N |
| TotalMolweight | 486.911 |
| Molweight | 486.911 |
| MonoisotopicMass | 485.974705 |
| CLogP | 3.0007 |
| CLogS | -7.652 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 335.12 |
| Relative PSA | 0.39613 |
| PolarSurfaceArea | 173.96 |
| Druglikeness | -1.1738 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-chloro-5-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 2-chloro-5-[5-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
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