2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C22H32IN5O3S — CID 111871840

About 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111871840) has the molecular formula C22H32IN5O3S and a molecular weight of 573.50 g/mol. Its IUPAC name is 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111871840
• Molecular Formula: C22H32IN5O3S
• Molecular Weight: 573.50 g/mol
• Exact Mass: 573.13
• IUPAC Name: 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: COCCOCCCN/C(=N\Cc1cn2ccsc2n1)Nc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C22H31N5O3S.HI/c1-17(2)30-20-7-5-18(6-8-20)25-21(23-9-4-11-29-13-12-28-3)24-15-19-16-27-10-14-31-22(27)26-19;/h5-8,10,14,16-17H,4,9,11-13,15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: YEKHQSSCTNKSAJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 81.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.50
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111871840) is 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is COCCOCCCN/C(=N\Cc1cn2ccsc2n1)Nc1ccc(OC(C)C)cc1.I.

What is the InChIKey of 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The InChIKey is YEKHQSSCTNKSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S.HI/c1-17(2)30-20-7-5-18(6-8-20)25-21(23-9-4-11-29-13-12-28-3)24-15-19-16-27-10-14-31-22(27)26-19;/h5-8,10,14,16-17H,4,9,11-13,15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 573.50 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111871840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).