2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole

C47H27N7OS — CID 141200796

About 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole

2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 141200796) has the molecular formula C47H27N7OS and a molecular weight of 737.85 g/mol. Its IUPAC name is 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole
• PubChem CID: 141200796
• Molecular Formula: C47H27N7OS
• Molecular Weight: 737.85 g/mol
• Exact Mass: 737.20
• IUPAC Name: 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole
• SMILES: c1ccc2nc(-c3c(-c4nc5ccccc5o4)c(-c4cc5ccccc5[nH]4)c(-c4nc5ccccc5s4)c4nc(-c5nccc6ccccc56)[nH]c34)ccc2c1
• InChI: InChI=1S/C47H27N7OS/c1-4-14-29-26(11-1)23-24-48-42(29)45-53-43-39(34-22-21-27-12-2-5-15-30(27)49-34)40(46-51-32-17-7-9-19-36(32)55-46)38(35-25-28-13-3-6-16-31(28)50-35)41(44(43)54-45)47-52-33-18-8-10-20-37(33)56-47/h1-25,50H,(H,53,54)
• InChIKey: LLDOVFONKAGSCM-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.85
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole?

The IUPAC name of 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole (CID 141200796) is 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole is c1ccc2nc(-c3c(-c4nc5ccccc5o4)c(-c4cc5ccccc5[nH]4)c(-c4nc5ccccc5s4)c4nc(-c5nccc6ccccc56)[nH]c34)ccc2c1.

What is the InChIKey of 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole?

The InChIKey is LLDOVFONKAGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N7OS/c1-4-14-29-26(11-1)23-24-48-42(29)45-53-43-39(34-22-21-27-12-2-5-15-30(27)49-34)40(46-51-32-17-7-9-19-36(32)55-46)38(35-25-28-13-3-6-16-31(28)50-35)41(44(43)54-45)47-52-33-18-8-10-20-37(33)56-47/h1-25,50H,(H,53,54).

What are the key properties of 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole?

2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 737.85 g/mol, XLogP of 12.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 141200796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).