3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride

C18H21BrClN3O2S2 — CID 73472890

About 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride

3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 73472890) has the molecular formula C18H21BrClN3O2S2 and a molecular weight of 490.88 g/mol. Its IUPAC name is 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride
• PubChem CID: 73472890
• Molecular Formula: C18H21BrClN3O2S2
• Molecular Weight: 490.88 g/mol
• Exact Mass: 488.99
• IUPAC Name: 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride
• SMILES: CCCC=C1SC(=O)N(CCCCSc2cccc3ncc(Br)n23)C1=O.Cl
• InChI: InChI=1S/C18H20BrN3O2S2.ClH/c1-2-3-7-13-17(23)21(18(24)26-13)10-4-5-11-25-16-9-6-8-15-20-12-14(19)22(15)16;/h6-9,12H,2-5,10-11H2,1H3;1H
• InChIKey: YXGDPKAKZWIHJG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 54.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.88
LogP ≤ 5	5.77
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 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride?

The IUPAC name of 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride (CID 73472890) is 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride.

What is the SMILES notation for 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride?

The canonical SMILES for 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride is CCCC=C1SC(=O)N(CCCCSc2cccc3ncc(Br)n23)C1=O.Cl.

What is the InChIKey of 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride?

The InChIKey is YXGDPKAKZWIHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S2.ClH/c1-2-3-7-13-17(23)21(18(24)26-13)10-4-5-11-25-16-9-6-8-15-20-12-14(19)22(15)16;/h6-9,12H,2-5,10-11H2,1H3;1H.

What are the key properties of 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride?

3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 490.88 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-bromoimidazo[1,2-a]pyridin-5-yl)sulfanylbutyl]-5-butylidene-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 73472890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).