5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride

C21H30Cl2N4O2S2 — CID 73472906

About 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride

5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride (PubChem CID 73472906) has the molecular formula C21H30Cl2N4O2S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride
• PubChem CID: 73472906
• Molecular Formula: C21H30Cl2N4O2S2
• Molecular Weight: 505.54 g/mol
• Exact Mass: 504.12
• IUPAC Name: 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride
• SMILES: CCCC=C1SC(=O)N(CCCCSc2cccc3ncc(CN(C)C)n23)C1=O.Cl.Cl
• InChI: InChI=1S/C21H28N4O2S2.2ClH/c1-4-5-9-17-20(26)24(21(27)29-17)12-6-7-13-28-19-11-8-10-18-22-14-16(25(18)19)15-23(2)3;;/h8-11,14H,4-7,12-13,15H2,1-3H3;2*1H
• InChIKey: CPVYFUJDTHEBAC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	5.49
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 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride?

The IUPAC name of 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride (CID 73472906) is 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride.

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

The canonical SMILES for 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride is CCCC=C1SC(=O)N(CCCCSc2cccc3ncc(CN(C)C)n23)C1=O.Cl.Cl.

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

The InChIKey is CPVYFUJDTHEBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2.2ClH/c1-4-5-9-17-20(26)24(21(27)29-17)12-6-7-13-28-19-11-8-10-18-22-14-16(25(18)19)15-23(2)3;;/h8-11,14H,4-7,12-13,15H2,1-3H3;2*1H.

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

5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride has a molecular weight of 505.54 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butylidene-3-[4-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-5-yl]sulfanylbutyl]-1,3-thiazolidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 73472906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).