2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole

C49H27N7O4S — CID 141193689

About 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole (PubChem CID 141193689) has the molecular formula C49H27N7O4S and a molecular weight of 809.87 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole
• PubChem CID: 141193689
• Molecular Formula: C49H27N7O4S
• Molecular Weight: 809.87 g/mol
• Exact Mass: 809.18
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole
• SMILES: c1coc(-c2c(-c3cc4ccccc4[nH]3)c(-c3[nH]cc4ccccc34)c(-c3ncco3)c3c(-c4ccon4)c(-c4nc5ccccc5s4)c(-c4nc5ccccc5o4)nc23)c1
• InChI: InChI=1S/C49H27N7O4S/c1-3-12-28-27(11-1)25-51-44(28)40-38(33-24-26-10-2-4-13-29(26)52-33)39(35-17-9-21-57-35)45-41(42(40)47-50-20-23-58-47)37(32-19-22-59-56-32)43(49-54-31-15-6-8-18-36(31)61-49)46(55-45)48-53-30-14-5-7-16-34(30)60-48/h1-25,51-52H
• InChIKey: JFCGKPAFSGTLGW-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 148.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.87
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole (CID 141193689) is 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole is c1coc(-c2c(-c3cc4ccccc4[nH]3)c(-c3[nH]cc4ccccc34)c(-c3ncco3)c3c(-c4ccon4)c(-c4nc5ccccc5s4)c(-c4nc5ccccc5o4)nc23)c1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole?

The InChIKey is JFCGKPAFSGTLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N7O4S/c1-3-12-28-27(11-1)25-51-44(28)40-38(33-24-26-10-2-4-13-29(26)52-33)39(35-17-9-21-57-35)45-41(42(40)47-50-20-23-58-47)37(32-19-22-59-56-32)43(49-54-31-15-6-8-18-36(31)61-49)46(55-45)48-53-30-14-5-7-16-34(30)60-48/h1-25,51-52H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole?

2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole has a molecular weight of 809.87 g/mol, XLogP of 13.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141193689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).