2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole

C41H23N9S2 — CID 141053295

About 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole

2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole (PubChem CID 141053295) has the molecular formula C41H23N9S2 and a molecular weight of 705.83 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole
• PubChem CID: 141053295
• Molecular Formula: C41H23N9S2
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.15
• IUPAC Name: 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole
• SMILES: c1ccc2nc(-c3c(-c4cccc5[nH]nnc45)cc(-c4nc5ccccc5[nH]4)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4s3)cnc2c1
• InChI: InChI=1S/C41H23N9S2/c1-2-12-26-25(11-1)42-21-32(43-26)35-23(22-10-9-17-31-38(22)49-50-48-31)20-24(39-44-27-13-3-4-14-28(27)45-39)36(40-46-29-15-5-7-18-33(29)51-40)37(35)41-47-30-16-6-8-19-34(30)52-41/h1-21H,(H,44,45)(H,48,49,50)
• InChIKey: SLYZMVOLTYIVRN-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole (CID 141053295) is 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole is c1ccc2nc(-c3c(-c4cccc5[nH]nnc45)cc(-c4nc5ccccc5[nH]4)c(-c4nc5ccccc5s4)c3-c3nc4ccccc4s3)cnc2c1.

What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole?

The InChIKey is SLYZMVOLTYIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N9S2/c1-2-12-26-25(11-1)42-21-32(43-26)35-23(22-10-9-17-31-38(22)49-50-48-31)20-24(39-44-27-13-3-4-14-28(27)45-39)36(40-46-29-15-5-7-18-33(29)51-40)37(35)41-47-30-16-6-8-19-34(30)52-41/h1-21H,(H,44,45)(H,48,49,50).

What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole?

2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole has a molecular weight of 705.83 g/mol, XLogP of 10.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1H-benzotriazol-4-yl)-6-quinoxalin-2-ylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 141053295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).