2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C23H31IN4O3S — CID 111648101

About 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111648101) has the molecular formula C23H31IN4O3S and a molecular weight of 570.50 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111648101
• Molecular Formula: C23H31IN4O3S
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.12
• IUPAC Name: 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-c2nc3ccccc3s2)o1)NCCCOCC1CCOC1.I
• InChI: InChI=1S/C23H30N4O3S.HI/c1-2-24-23(25-11-5-12-28-15-17-10-13-29-16-17)26-14-18-8-9-20(30-18)22-27-19-6-3-4-7-21(19)31-22;/h3-4,6-9,17H,2,5,10-16H2,1H3,(H2,24,25,26);1H
• InChIKey: PMCCFWGLOFOUPA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111648101) is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-c2nc3ccccc3s2)o1)NCCCOCC1CCOC1.I.

What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is PMCCFWGLOFOUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S.HI/c1-2-24-23(25-11-5-12-28-15-17-10-13-29-16-17)26-14-18-8-9-20(30-18)22-27-19-6-3-4-7-21(19)31-22;/h3-4,6-9,17H,2,5,10-16H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 570.50 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111648101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).