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

C25H25N3O2S — CID 50856293

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

(5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50856293) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is (5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50856293
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: (5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCOCCN1C(=O)/C(=C/c2ccc(C)n2-c2ccccc2)S/C1=N/c1ccccc1
• InChI: InChI=1S/C25H25N3O2S/c1-3-30-17-16-27-24(29)23(31-25(27)26-20-10-6-4-7-11-20)18-22-15-14-19(2)28(22)21-12-8-5-9-13-21/h4-15,18H,3,16-17H2,1-2H3/b23-18-,26-25+
• InChIKey: AVHQKDDGPXBWRS-LEGXJBLQSA-N
• XLogP: 5.43
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 50856293) is (5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCOCCN1C(=O)/C(=C/c2ccc(C)n2-c2ccccc2)S/C1=N/c1ccccc1.

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

The InChIKey is AVHQKDDGPXBWRS-LEGXJBLQSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-3-30-17-16-27-24(29)23(31-25(27)26-20-10-6-4-7-11-20)18-22-15-14-19(2)28(22)21-12-8-5-9-13-21/h4-15,18H,3,16-17H2,1-2H3/b23-18-,26-25+.

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

(5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 431.56 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-ethoxyethyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50856293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).