3-[2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C22H15N2O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C22H15N2O4ClS |
| Smiles | OC(c1cccc(-n2c(/C=C(/C(N3Cc(cc4)ccc4Cl)=O)\SC3=O)ccc2)c1)=O |
| InChI | InChI=1S/C22H15ClN2O4S/c23-16-8-6-14(7-9-16)13-25-20(26)19(30-22(25)29)12-18-5-2-10-24(18)17-4-1-3-15(11-17)21(27)28/h1-12H,13H2,(H,27,28) |
| InChIK | BQXPGZNWMXFWKU-UHFFFAOYSA-N |
| TotalMolweight | 438.89 |
| Molweight | 438.89 |
| MonoisotopicMass | 438.044105 |
| CLogP | 3.4904 |
| CLogS | -7.196 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 309.76 |
| Relative PSA | 0.25868 |
| PolarSurfaceArea | 104.91 |
| Druglikeness | 4.5717 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
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