(5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C29H22ClFN2O3S — CID 126220960

About (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126220960) has the molecular formula C29H22ClFN2O3S and a molecular weight of 533.02 g/mol. Its IUPAC name is (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126220960
• Molecular Formula: C29H22ClFN2O3S
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.10
• IUPAC Name: (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1
• InChI: InChI=1S/C29H22ClFN2O3S/c1-18-14-21(15-27-28(34)33(29(35)37-27)24-8-5-7-22(30)16-24)19(2)32(18)23-10-12-25(13-11-23)36-17-20-6-3-4-9-26(20)31/h3-16H,17H2,1-2H3/b27-15+
• InChIKey: UGOSTPSZVVTYFT-JFLMPSFJSA-N
• XLogP: 7.71
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126220960) is (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1.

What is the InChIKey of (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is UGOSTPSZVVTYFT-JFLMPSFJSA-N. The full InChI is InChI=1S/C29H22ClFN2O3S/c1-18-14-21(15-27-28(34)33(29(35)37-27)24-8-5-7-22(30)16-24)19(2)32(18)23-10-12-25(13-11-23)36-17-20-6-3-4-9-26(20)31/h3-16H,17H2,1-2H3/b27-15+.

What are the key properties of (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 533.02 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chlorophenyl)-5-[[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126220960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).