N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide

C31H24N12O4S5 — CID 134822605

About N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide

N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide (PubChem CID 134822605) has the molecular formula C31H24N12O4S5 and a molecular weight of 788.95 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
• PubChem CID: 134822605
• Molecular Formula: C31H24N12O4S5
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.06
• IUPAC Name: N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1nccs1)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)Nc5nccs5)cc4)nn3)nn2)cc1
• InChI: InChI=1S/C31H24N12O4S5/c44-51(45,37-29-32-13-15-48-29)25-9-5-23(6-10-25)42-18-21(35-39-42)17-41-28-4-2-1-3-27(28)34-31(41)50-20-22-19-43(40-36-22)24-7-11-26(12-8-24)52(46,47)38-30-33-14-16-49-30/h1-16,18-19H,17,20H2,(H,32,37)(H,33,38)
• InChIKey: ODDMSWDAHURPNG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 197.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?

The IUPAC name of N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide (CID 134822605) is N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide.

What is the SMILES notation for N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?

The canonical SMILES for N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(-n2cc(CSc3nc4ccccc4n3Cc3cn(-c4ccc(S(=O)(=O)Nc5nccs5)cc4)nn3)nn2)cc1.

What is the InChIKey of N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?

The InChIKey is ODDMSWDAHURPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N12O4S5/c44-51(45,37-29-32-13-15-48-29)25-9-5-23(6-10-25)42-18-21(35-39-42)17-41-28-4-2-1-3-27(28)34-31(41)50-20-22-19-43(40-36-22)24-7-11-26(12-8-24)52(46,47)38-30-33-14-16-49-30/h1-16,18-19H,17,20H2,(H,32,37)(H,33,38).

What are the key properties of N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide?

N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide has a molecular weight of 788.95 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-thiazol-2-yl)-4-[4-[[2-[[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]triazol-4-yl]methylsulfanyl]benzimidazol-1-yl]methyl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 134822605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).