(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C24H31N3O2S — CID 126206605

About (5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126206605) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is (5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126206605
• Molecular Formula: C24H31N3O2S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: (5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)cc1
• InChI: InChI=1S/C24H31N3O2S/c1-8-29-21-11-9-20(10-12-21)27-17(6)13-19(18(27)7)14-22-23(28)26(16(4)5)24(30-22)25-15(2)3/h9-16H,8H2,1-7H3/b22-14+,25-24-
• InChIKey: IKRMYJDEBHFTQG-QMSJJHEMSA-N
• XLogP: 5.58
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	5.58
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': '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-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126206605) is (5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CCOc1ccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)cc1.

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

The InChIKey is IKRMYJDEBHFTQG-QMSJJHEMSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-8-29-21-11-9-20(10-12-21)27-17(6)13-19(18(27)7)14-22-23(28)26(16(4)5)24(30-22)25-15(2)3/h9-16H,8H2,1-7H3/b22-14+,25-24-.

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

(5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 425.60 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126206605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).