1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

C20H26IN5O3S2 — CID 111516788

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111516788) has the molecular formula C20H26IN5O3S2 and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111516788
• Molecular Formula: C20H26IN5O3S2
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.05
• IUPAC Name: 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCc1cnc(CN/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)s1.I
• InChI: InChI=1S/C20H25N5O3S2.HI/c1-2-17-13-23-19(29-17)14-25-20(22-10-9-16-4-3-11-28-16)24-12-15-5-7-18(8-6-15)30(21,26)27;/h3-8,11,13H,2,9-10,12,14H2,1H3,(H2,21,26,27)(H2,22,24,25);1H
• InChIKey: OJVWHNHMDNDMBS-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 122.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111516788) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)s1.I.

What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is OJVWHNHMDNDMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2.HI/c1-2-17-13-23-19(29-17)14-25-20(22-10-9-16-4-3-11-28-16)24-12-15-5-7-18(8-6-15)30(21,26)27;/h3-8,11,13H,2,9-10,12,14H2,1H3,(H2,21,26,27)(H2,22,24,25);1H.

What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 575.50 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111516788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).