1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H20IN7OS — CID 111015088

About 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015088) has the molecular formula C21H20IN7OS and a molecular weight of 545.41 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111015088
• Molecular Formula: C21H20IN7OS
• Molecular Weight: 545.41 g/mol
• Exact Mass: 545.05
• IUPAC Name: 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C21H19N7OS.HI/c1-22-21(24-13-19-27-26-18-8-4-5-11-28(18)19)23-12-14-9-10-16(29-14)20-25-15-6-2-3-7-17(15)30-20;/h2-11H,12-13H2,1H3,(H2,22,23,24);1H
• InChIKey: DIZWGRAPGHCTRN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 92.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015088) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)NCc1nnc2ccccn12.I.

What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is DIZWGRAPGHCTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS.HI/c1-22-21(24-13-19-27-26-18-8-4-5-11-28(18)19)23-12-14-9-10-16(29-14)20-25-15-6-2-3-7-17(15)30-20;/h2-11H,12-13H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 545.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).