(5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C24H23N3O2S — CID 50857395

About (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50857395) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50857395
• Molecular Formula: C24H23N3O2S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.15
• IUPAC Name: (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3)c2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C24H23N3O2S/c1-18-15-19(17-27(18)21-11-7-4-8-12-21)16-22-23(28)26(13-14-29-2)24(30-22)25-20-9-5-3-6-10-20/h3-12,15-17H,13-14H2,1-2H3/b22-16+,25-24-
• InChIKey: FYILNUNTJCVRNC-FTJNEJEMSA-N
• XLogP: 5.04
• 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	417.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
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)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 50857395) is (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3)c2)S/C1=N\c1ccccc1.

What is the InChIKey of (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is FYILNUNTJCVRNC-FTJNEJEMSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-18-15-19(17-27(18)21-11-7-4-8-12-21)16-22-23(28)26(13-14-29-2)24(30-22)25-20-9-5-3-6-10-20/h3-12,15-17H,13-14H2,1-2H3/b22-16+,25-24-.

What are the key properties of (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 417.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50857395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).