(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C29H22Cl2FN3O2S — CID 135641292

About (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135641292) has the molecular formula C29H22Cl2FN3O2S and a molecular weight of 566.49 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135641292
• Molecular Formula: C29H22Cl2FN3O2S
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.08
• IUPAC Name: (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C29H22Cl2FN3O2S/c1-17-13-20(14-27-28(36)34-29(38-27)33-23-7-5-22(32)6-8-23)18(2)35(17)24-9-11-25(12-10-24)37-16-19-3-4-21(30)15-26(19)31/h3-15H,16H2,1-2H3,(H,33,34,36)/b27-14+
• InChIKey: XQMSYCURNWLHJM-MZJWZYIUSA-N
• XLogP: 8.01
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 135641292) is (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is XQMSYCURNWLHJM-MZJWZYIUSA-N. The full InChI is InChI=1S/C29H22Cl2FN3O2S/c1-17-13-20(14-27-28(36)34-29(38-27)33-23-7-5-22(32)6-8-23)18(2)35(17)24-9-11-25(12-10-24)37-16-19-3-4-21(30)15-26(19)31/h3-15H,16H2,1-2H3,(H,33,34,36)/b27-14+.

What are the key properties of (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 566.49 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135641292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).