4-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
Formula:C33H23N3O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid |
| MolecularFormula | C33H23N3O3Cl2S |
| Smiles | OC(c1ccc(CN(C(/C(/S2)=C\c3cn(Cc(cc4)cc(Cl)c4Cl)c4c3cccc4)=O)/C2=N/c2ccccc2)cc1)=O |
| InChI | InChI=1S/C33H23Cl2N3O3S/c34-27-15-12-22(16-28(27)35)18-37-20-24(26-8-4-5-9-29(26)37)17-30-31(39)38(19-21-10-13-23(14-11-21)32(40)41)33(42-30)36-25-6-2-1-3-7-25/h1-17,20H,18-19H2,(H,40,41) |
| InChIK | MWLCCAKTSXMXTF-UHFFFAOYSA-N |
| TotalMolweight | 612.536 |
| Molweight | 612.536 |
| MonoisotopicMass | 611.083716 |
| CLogP | 6.8277 |
| CLogS | -7.791 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 438.52 |
| Relative PSA | 0.17924 |
| PolarSurfaceArea | 100.2 |
| Druglikeness | 4.6179 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47619 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid | 2 - 4-[[(5E)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
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