(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C22H27N3O2S — CID 137139196

About (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137139196) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137139196
• Molecular Formula: C22H27N3O2S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.18
• IUPAC Name: (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(C(C)(C)C)c3C)S2)cc1
• InChI: InChI=1S/C22H27N3O2S/c1-7-27-18-10-8-17(9-11-18)23-21-24-20(26)19(28-21)13-16-12-14(2)25(15(16)3)22(4,5)6/h8-13H,7H2,1-6H3,(H,23,24,26)/b19-13+
• InChIKey: HELIKGKZUUEFSW-CPNJWEJPSA-N
• XLogP: 5.15
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137139196) is (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(C(C)(C)C)c3C)S2)cc1.

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

The InChIKey is HELIKGKZUUEFSW-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-7-27-18-10-8-17(9-11-18)23-21-24-20(26)19(28-21)13-16-12-14(2)25(15(16)3)22(4,5)6/h8-13H,7H2,1-6H3,(H,23,24,26)/b19-13+.

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

(5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 397.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137139196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).