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

C20H26ClN3O2S2 — CID 18936705

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

(5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 18936705) has the molecular formula C20H26ClN3O2S2 and a molecular weight of 440.03 g/mol. Its IUPAC name is (5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: (5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride
• PubChem CID: 18936705
• Molecular Formula: C20H26ClN3O2S2
• Molecular Weight: 440.03 g/mol
• Exact Mass: 439.12
• IUPAC Name: (5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride
• SMILES: CCCCC/C=C1/SC(=O)N(CCCCSc2cccc3nccn23)C1=O.Cl
• InChI: InChI=1S/C20H25N3O2S2.ClH/c1-2-3-4-5-9-16-19(24)23(20(25)27-16)13-6-7-15-26-18-11-8-10-17-21-12-14-22(17)18;/h8-12,14H,2-7,13,15H2,1H3;1H/b16-9+
• InChIKey: XRLDIZRVMXCBFM-QOVZSLTQSA-N
• XLogP: 5.79
• TPSA: 54.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.03
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride (CID 18936705) is (5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride.

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

The canonical SMILES for (5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride is CCCCC/C=C1/SC(=O)N(CCCCSc2cccc3nccn23)C1=O.Cl.

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

The InChIKey is XRLDIZRVMXCBFM-QOVZSLTQSA-N. The full InChI is InChI=1S/C20H25N3O2S2.ClH/c1-2-3-4-5-9-16-19(24)23(20(25)27-16)13-6-7-15-26-18-11-8-10-17-21-12-14-22(17)18;/h8-12,14H,2-7,13,15H2,1H3;1H/b16-9+;.

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

(5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 440.03 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-hexylidene-3-(4-imidazo[1,2-a]pyridin-5-ylsulfanylbutyl)-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 18936705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).