3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C19H17N3O2S3 — CID 57227886

About 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 57227886) has the molecular formula C19H17N3O2S3 and a molecular weight of 415.57 g/mol. Its IUPAC name is 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
• PubChem CID: 57227886
• Molecular Formula: C19H17N3O2S3
• Molecular Weight: 415.57 g/mol
• Exact Mass: 415.05
• IUPAC Name: 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2cccs2)C(=O)N1CCCCSc1cccc2nccn12
• InChI: InChI=1S/C19H17N3O2S3/c23-18-15(13-14-5-4-12-25-14)27-19(24)22(18)9-1-2-11-26-17-7-3-6-16-20-8-10-21(16)17/h3-8,10,12-13H,1-2,9,11H2
• InChIKey: MZWOEAWCTOIEGW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 54.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.57
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 57227886) is 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2cccs2)C(=O)N1CCCCSc1cccc2nccn12.

What is the InChIKey of 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?

The InChIKey is MZWOEAWCTOIEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S3/c23-18-15(13-14-5-4-12-25-14)27-19(24)22(18)9-1-2-11-26-17-7-3-6-16-20-8-10-21(16)17/h3-8,10,12-13H,1-2,9,11H2.

What are the key properties of 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?

3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 415.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57227886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).