3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one

C25H27N3O3S — CID 5194412

About 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one

3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 5194412) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 5194412
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2cn(C(C)C)c3ccccc23)S/C1=N/c1ccc(OC)cc1
• InChI: InChI=1S/C25H27N3O3S/c1-17(2)28-16-18(21-7-5-6-8-22(21)28)15-23-24(29)27(13-14-30-3)25(32-23)26-19-9-11-20(31-4)12-10-19/h5-12,15-17H,13-14H2,1-4H3/b23-15?,26-25+
• InChIKey: CFFJQCHIQBJBOM-GSRCSIRLSA-N
• XLogP: 5.48
• TPSA: 56.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 5194412) is 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2cn(C(C)C)c3ccccc23)S/C1=N/c1ccc(OC)cc1.

What is the InChIKey of 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is CFFJQCHIQBJBOM-GSRCSIRLSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-17(2)28-16-18(21-7-5-6-8-22(21)28)15-23-24(29)27(13-14-30-3)25(32-23)26-19-9-11-20(31-4)12-10-19/h5-12,15-17H,13-14H2,1-4H3/b23-15?,26-25+.

What are the key properties of 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?

3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 449.58 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5194412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).