3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole

C₄₁H₂₁N₅O₂S₃ — CID 141170663

About 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole

3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole (PubChem CID 141170663) has the molecular formula C₄₁H₂₁N₅O₂S₃ and a molecular weight of 711.85 g/mol. Its IUPAC name is 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole
• PubChem CID: 141170663
• Molecular Formula: C₄₁H₂₁N₅O₂S₃
• Molecular Weight: 711.85 g/mol
• Exact Mass: 711.09
• IUPAC Name: 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole
• SMILES: c1ccc2sc(-c3c(-c4nc5ccccc5s4)c(-c4nsc5ccccc45)nc4ccc(-c5ncco5)c(-c5noc6ccccc56)c34)cc2c1
• InChI: InChI=1S/C41H21N5O2S3/c1-6-14-29-22(9-1)21-32(49-29)35-34-27(18-17-25(40-42-19-20-47-40)33(34)37-23-10-2-5-13-28(23)48-45-37)43-39(38-24-11-3-7-15-30(24)51-46-38)36(35)41-44-26-12-4-8-16-31(26)50-41/h1-21H
• InChIKey: JBCYMLZLYPIECW-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 90.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.85
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole?

The IUPAC name of 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole (CID 141170663) is 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole.

What is the SMILES notation for 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole?

The canonical SMILES for 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole is c1ccc2sc(-c3c(-c4nc5ccccc5s4)c(-c4nsc5ccccc45)nc4ccc(-c5ncco5)c(-c5noc6ccccc56)c34)cc2c1.

What is the InChIKey of 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole?

The InChIKey is JBCYMLZLYPIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H21N5O2S3/c1-6-14-29-22(9-1)21-32(49-29)35-34-27(18-17-25(40-42-19-20-47-40)33(34)37-23-10-2-5-13-28(23)48-45-37)43-39(38-24-11-3-7-15-30(24)51-46-38)36(35)41-44-26-12-4-8-16-31(26)50-41/h1-21H.

What are the key properties of 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole?

3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole has a molecular weight of 711.85 g/mol, XLogP of 12.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole is sourced from PubChem (CID 141170663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141170663 — identifiers, structure, computed properties (public domain)

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