5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H23N3OS2 — CID 2927500

About 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2927500) has the molecular formula C24H23N3OS2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2927500
• Molecular Formula: C24H23N3OS2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.13
• IUPAC Name: 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C=C2SC(=S)N(CCCc3ccccc3)C2=O)c(C)n1-c1cccnc1
• InChI: InChI=1S/C24H23N3OS2/c1-17-14-20(18(2)27(17)21-11-6-12-25-16-21)15-22-23(28)26(24(29)30-22)13-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,14-16H,7,10,13H2,1-2H3
• InChIKey: NEOZWYJXFJHYJO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2927500) is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C=C2SC(=S)N(CCCc3ccccc3)C2=O)c(C)n1-c1cccnc1.

What is the InChIKey of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NEOZWYJXFJHYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS2/c1-17-14-20(18(2)27(17)21-11-6-12-25-16-21)15-22-23(28)26(24(29)30-22)13-7-10-19-8-4-3-5-9-19/h3-6,8-9,11-12,14-16H,7,10,13H2,1-2H3.

What are the key properties of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2927500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).