3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C21H14N2O5S — CID 3281112

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 3281112) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 3281112
• Molecular Formula: C21H14N2O5S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.06
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)o1
• InChI: InChI=1S/C21H14N2O5S/c1-11-6-7-14(27-11)17-16(19(25)20(26)23(17)21-22-8-9-29-21)18(24)15-10-12-4-2-3-5-13(12)28-15/h2-10,17,25H,1H3
• InChIKey: YBAUGNYFSGNONI-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 96.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 3281112) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)o1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The InChIKey is YBAUGNYFSGNONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5S/c1-11-6-7-14(27-11)17-16(19(25)20(26)23(17)21-22-8-9-29-21)18(24)15-10-12-4-2-3-5-13(12)28-15/h2-10,17,25H,1H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 406.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 3281112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).