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

C30H28N2O7S — CID 5261189

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 5261189) has the molecular formula C30H28N2O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 5261189
• Molecular Formula: C30H28N2O7S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.16
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
• InChI: InChI=1S/C30H28N2O7S/c1-5-6-14-38-20-12-10-18(11-13-20)24-23(25(34)22-15-19-8-7-9-21(37-4)27(19)39-22)26(35)29(36)32(24)30-31-16(2)28(40-30)17(3)33/h7-13,15,24,35H,5-6,14H2,1-4H3
• InChIKey: MAYOTADONBNGFV-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 5261189) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1.

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

The InChIKey is MAYOTADONBNGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O7S/c1-5-6-14-38-20-12-10-18(11-13-20)24-23(25(34)22-15-19-8-7-9-21(37-4)27(19)39-22)26(35)29(36)32(24)30-31-16(2)28(40-30)17(3)33/h7-13,15,24,35H,5-6,14H2,1-4H3.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 560.63 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5261189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).