2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole

C50H30N8OS2 — CID 141089332

About 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole

2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole (PubChem CID 141089332) has the molecular formula C50H30N8OS2 and a molecular weight of 822.98 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole
• PubChem CID: 141089332
• Molecular Formula: C50H30N8OS2
• Molecular Weight: 822.98 g/mol
• Exact Mass: 822.20
• IUPAC Name: 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole
• SMILES: c1ccc2nc(C3=C(c4nccc5ccccc45)S(c4nc5ccccc5[nH]4)(c4cccc5[nH]nnc45)C(c4cc5ccccc5o4)=C3c3nc4ccccc4s3)ccc2c1
• InChI: InChI=1S/C50H30N8OS2/c1-4-15-32-29(12-1)26-27-51-45(32)48-43(37-25-24-30-13-2-5-16-33(30)52-37)44(49-53-36-19-8-10-22-41(36)60-49)47(40-28-31-14-3-9-21-39(31)59-40)61(48,42-23-11-20-38-46(42)57-58-56-38)50-54-34-17-6-7-18-35(34)55-50/h1-28H,(H,54,55)(H,56,57,58)
• InChIKey: ISKVRPKKKKCRTF-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 122.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.98
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole?

The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole (CID 141089332) is 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole is c1ccc2nc(C3=C(c4nccc5ccccc45)S(c4nc5ccccc5[nH]4)(c4cccc5[nH]nnc45)C(c4cc5ccccc5o4)=C3c3nc4ccccc4s3)ccc2c1.

What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole?

The InChIKey is ISKVRPKKKKCRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N8OS2/c1-4-15-32-29(12-1)26-27-51-45(32)48-43(37-25-24-30-13-2-5-16-33(30)52-37)44(49-53-36-19-8-10-22-41(36)60-49)47(40-28-31-14-3-9-21-39(31)59-40)61(48,42-23-11-20-38-46(42)57-58-56-38)50-54-34-17-6-7-18-35(34)55-50/h1-28H,(H,54,55)(H,56,57,58).

What are the key properties of 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole?

2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole has a molecular weight of 822.98 g/mol, XLogP of 12.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 141089332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).