2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C27H24N2O6S — CID 5241307

About 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 5241307) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 5241307
• Molecular Formula: C27H24N2O6S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.14
• IUPAC Name: 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nccs2)cc1
• InChI: InChI=1S/C27H24N2O6S/c1-3-4-13-34-18-10-8-16(9-11-18)22-21(24(31)26(32)29(22)27-28-12-14-36-27)23(30)20-15-17-6-5-7-19(33-2)25(17)35-20/h5-12,14-15,22,31H,3-4,13H2,1-2H3
• InChIKey: LTKVBDGQSXHALU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 5241307) is 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nccs2)cc1.

What is the InChIKey of 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The InChIKey is LTKVBDGQSXHALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-3-4-13-34-18-10-8-16(9-11-18)22-21(24(31)26(32)29(22)27-28-12-14-36-27)23(30)20-15-17-6-5-7-19(33-2)25(17)35-20/h5-12,14-15,22,31H,3-4,13H2,1-2H3.

What are the key properties of 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 504.56 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 5241307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).