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

C20H26Cl2N4O2S2 — CID 18936883

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

(5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride (PubChem CID 18936883) has the molecular formula C20H26Cl2N4O2S2 and a molecular weight of 489.49 g/mol. Its IUPAC name is (5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: (5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride
• PubChem CID: 18936883
• Molecular Formula: C20H26Cl2N4O2S2
• Molecular Weight: 489.49 g/mol
• Exact Mass: 488.09
• IUPAC Name: (5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride
• SMILES: Cl.Cl.O=C1S/C(=C\N2CCCCC2)C(=O)N1CCCCSc1cccc2nccn12
• InChI: InChI=1S/C20H24N4O2S2.2ClH/c25-19-16(15-22-10-2-1-3-11-22)28-20(26)24(19)12-4-5-14-27-18-8-6-7-17-21-9-13-23(17)18;;/h6-9,13,15H,1-5,10-12,14H2;2*1H/b16-15-
• InChIKey: USCFXHBQVVQRRN-NDXGFPCWSA-N
• XLogP: 5.07
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	5.07
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 (5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride?

The IUPAC name of (5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride (CID 18936883) is (5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride.

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

The canonical SMILES for (5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride is Cl.Cl.O=C1S/C(=C\N2CCCCC2)C(=O)N1CCCCSc1cccc2nccn12.

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

The InChIKey is USCFXHBQVVQRRN-NDXGFPCWSA-N. The full InChI is InChI=1S/C20H24N4O2S2.2ClH/c25-19-16(15-22-10-2-1-3-11-22)28-20(26)24(19)12-4-5-14-27-18-8-6-7-17-21-9-13-23(17)18;;/h6-9,13,15H,1-5,10-12,14H2;2*1H/b16-15-;;.

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

(5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride has a molecular weight of 489.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-5-(piperidin-1-ylmethylidene)-1,3-thiazolidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 18936883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).