2-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C19H13NO5Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C19H13NO5Cl2S |
| Smiles | OC(COc1ccc(/C=C(/C(N2Cc(cc3)cc(Cl)c3Cl)=O)\SC2=O)cc1)=O |
| InChI | InChI=1S/C19H13Cl2NO5S/c20-14-6-3-12(7-15(14)21)9-22-18(25)16(28-19(22)26)8-11-1-4-13(5-2-11)27-10-17(23)24/h1-8H,9-10H2,(H,23,24) |
| InChIK | YGBVNBRWTOXXQE-UHFFFAOYSA-N |
| TotalMolweight | 438.286 |
| Molweight | 438.286 |
| MonoisotopicMass | 436.989148 |
| CLogP | 3.4324 |
| CLogS | -5.375 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 299.98 |
| Relative PSA | 0.27755 |
| PolarSurfaceArea | 109.21 |
| Druglikeness | 4.501 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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