2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole

C₂₁H₁₄N₂OS — CID 141116001

About 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole

2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole (PubChem CID 141116001) has the molecular formula C₂₁H₁₄N₂OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole
• PubChem CID: 141116001
• Molecular Formula: C₂₁H₁₄N₂OS
• Molecular Weight: 342.42 g/mol
• Exact Mass: 342.08
• IUPAC Name: 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole
• SMILES: c1c[nH]c(-c2cccc(-c3cc4ccccc4o3)c2-c2nccs2)c1
• InChI: InChI=1S/C21H14N2OS/c1-2-9-18-14(5-1)13-19(24-18)16-7-3-6-15(17-8-4-10-22-17)20(16)21-23-11-12-25-21/h1-13,22H
• InChIKey: MNIYNZMLXQUJHH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.42
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole?

The IUPAC name of 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole (CID 141116001) is 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole.

What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole?

The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole is c1c[nH]c(-c2cccc(-c3cc4ccccc4o3)c2-c2nccs2)c1.

What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole?

The InChIKey is MNIYNZMLXQUJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c1-2-9-18-14(5-1)13-19(24-18)16-7-3-6-15(17-8-4-10-22-17)20(16)21-23-11-12-25-21/h1-13,22H.

What are the key properties of 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole?

2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole has a molecular weight of 342.42 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzofuran-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-thiazole is sourced from PubChem (CID 141116001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141116001 — identifiers, structure, computed properties (public domain)

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