2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C18H12NO5ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C18H12NO5ClS |
| Smiles | OC(COc1cccc(/C=C(\C(N2c3cccc(Cl)c3)=O)/SC2=O)c1)=O |
| InChI | InChI=1S/C18H12ClNO5S/c19-12-4-2-5-13(9-12)20-17(23)15(26-18(20)24)8-11-3-1-6-14(7-11)25-10-16(21)22/h1-9H,10H2,(H,21,22) |
| InChIK | MBUYVZBRJFQOSS-UHFFFAOYSA-N |
| TotalMolweight | 389.814 |
| Molweight | 389.814 |
| MonoisotopicMass | 389.012471 |
| CLogP | 2.9035 |
| CLogS | -5.161 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 270.8 |
| Relative PSA | 0.30746 |
| PolarSurfaceArea | 109.21 |
| Druglikeness | 3.403 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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