2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole

C43H24N6O2S — CID 141195752

About 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole

2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole (PubChem CID 141195752) has the molecular formula C43H24N6O2S and a molecular weight of 688.77 g/mol. Its IUPAC name is 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
• PubChem CID: 141195752
• Molecular Formula: C43H24N6O2S
• Molecular Weight: 688.77 g/mol
• Exact Mass: 688.17
• IUPAC Name: 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
• SMILES: c1c[nH]c(-c2ccc3c(-c4ccc5ccccc5n4)nc(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c3c2-c2nsc3ccccc23)c1
• InChI: InChI=1S/C43H24N6O2S/c1-4-13-29-24(10-1)19-22-32(45-29)39-28-21-20-25(30-15-9-23-44-30)37(40-27-12-3-8-18-35(27)52-49-40)36(28)38(43-46-31-14-5-7-17-34(31)50-43)42(47-39)41-26-11-2-6-16-33(26)51-48-41/h1-23,44H
• InChIKey: PIEVRVMFMSADIT-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 106.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.77
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole?

The IUPAC name of 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole (CID 141195752) is 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole is c1c[nH]c(-c2ccc3c(-c4ccc5ccccc5n4)nc(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c3c2-c2nsc3ccccc23)c1.

What is the InChIKey of 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole?

The InChIKey is PIEVRVMFMSADIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N6O2S/c1-4-13-29-24(10-1)19-22-32(45-29)39-28-21-20-25(30-15-9-23-44-30)37(40-27-12-3-8-18-35(27)52-49-40)36(28)38(43-46-31-14-5-7-17-34(31)50-43)42(47-39)41-26-11-2-6-16-33(26)51-48-41/h1-23,44H.

What are the key properties of 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole?

2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole has a molecular weight of 688.77 g/mol, XLogP of 11.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141195752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).