(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C28H30FN3OS — CID 126241542

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

(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126241542) has the molecular formula C28H30FN3OS and a molecular weight of 475.63 g/mol. Its IUPAC name is (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126241542
• Molecular Formula: C28H30FN3OS
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.21
• IUPAC Name: (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCCc1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(F)cc4)N(CC)C3=O)c2C)cc1
• InChI: InChI=1S/C28H30FN3OS/c1-5-7-8-21-9-15-25(16-10-21)32-19(3)17-22(20(32)4)18-26-27(33)31(6-2)28(34-26)30-24-13-11-23(29)12-14-24/h9-18H,5-8H2,1-4H3/b26-18+,30-28-
• InChIKey: OWYSRFDQBJMFPJ-DUSMRRGCSA-N
• XLogP: 7.20
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126241542) is (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCCCc1ccc(-n2c(C)cc(/C=C3/S/C(=N\c4ccc(F)cc4)N(CC)C3=O)c2C)cc1.

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

The InChIKey is OWYSRFDQBJMFPJ-DUSMRRGCSA-N. The full InChI is InChI=1S/C28H30FN3OS/c1-5-7-8-21-9-15-25(16-10-21)32-19(3)17-22(20(32)4)18-26-27(33)31(6-2)28(34-26)30-24-13-11-23(29)12-14-24/h9-18H,5-8H2,1-4H3/b26-18+,30-28-.

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

(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 475.63 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126241542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).