3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea

C23H26N4O2S — CID 4198842

About 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea

3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea (PubChem CID 4198842) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea
• PubChem CID: 4198842
• Molecular Formula: C23H26N4O2S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.18
• IUPAC Name: 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea
• SMILES: CCCCNC(=O)N(CCc1csc2nc(-c3ccccc3)cn12)Cc1ccco1
• InChI: InChI=1S/C23H26N4O2S/c1-2-3-12-24-22(28)26(15-20-10-7-14-29-20)13-11-19-17-30-23-25-21(16-27(19)23)18-8-5-4-6-9-18/h4-10,14,16-17H,2-3,11-13,15H2,1H3,(H,24,28)
• InChIKey: HOFQOBSXWSVCCM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 62.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea?

The IUPAC name of 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea (CID 4198842) is 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea.

What is the SMILES notation for 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea?

The canonical SMILES for 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea is CCCCNC(=O)N(CCc1csc2nc(-c3ccccc3)cn12)Cc1ccco1.

What is the InChIKey of 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea?

The InChIKey is HOFQOBSXWSVCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-3-12-24-22(28)26(15-20-10-7-14-29-20)13-11-19-17-30-23-25-21(16-27(19)23)18-8-5-4-6-9-18/h4-10,14,16-17H,2-3,11-13,15H2,1H3,(H,24,28).

What are the key properties of 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea?

3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea has a molecular weight of 422.55 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-1-(furan-2-ylmethyl)-1-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]urea is sourced from PubChem (CID 4198842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).