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

C20H19ClN4O2S2 — CID 86753350

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

3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 86753350) has the molecular formula C20H19ClN4O2S2 and a molecular weight of 446.99 g/mol. Its IUPAC name is 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride
• PubChem CID: 86753350
• Molecular Formula: C20H19ClN4O2S2
• Molecular Weight: 446.99 g/mol
• Exact Mass: 446.06
• IUPAC Name: 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride
• SMILES: Cl.O=C1SC(=Cc2ccccn2)C(=O)N1CCCCSc1cccc2nccn12
• InChI: InChI=1S/C20H18N4O2S2.ClH/c25-19-16(14-15-6-1-2-9-21-15)28-20(26)24(19)11-3-4-13-27-18-8-5-7-17-22-10-12-23(17)18;/h1-2,5-10,12,14H,3-4,11,13H2;1H
• InChIKey: BMSCWBSMMUVHBZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 67.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.99
LogP ≤ 5	4.76
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-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride?

The IUPAC name of 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride (CID 86753350) is 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride.

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

The canonical SMILES for 3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.O=C1SC(=Cc2ccccn2)C(=O)N1CCCCSc1cccc2nccn12.

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

The InChIKey is BMSCWBSMMUVHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2.ClH/c25-19-16(14-15-6-1-2-9-21-15)28-20(26)24(19)11-3-4-13-27-18-8-5-7-17-22-10-12-23(17)18;/h1-2,5-10,12,14H,3-4,11,13H2;1H.

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

3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 446.99 g/mol, XLogP of 4.76, 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-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 86753350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).