1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C33H34N2O8S — CID 5258734

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 5258734) has the molecular formula C33H34N2O8S and a molecular weight of 618.71 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 5258734
• Molecular Formula: C33H34N2O8S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.20
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C33H34N2O8S/c1-7-41-24-15-20(11-12-22(24)42-14-13-17(2)3)27-26(28(37)25-16-21-9-8-10-23(40-6)30(21)43-25)29(38)32(39)35(27)33-34-18(4)31(44-33)19(5)36/h8-12,15-17,27,38H,7,13-14H2,1-6H3
• InChIKey: OXPJZDLWLYCCGE-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 128.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 5258734) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCCC(C)C.

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

The InChIKey is OXPJZDLWLYCCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O8S/c1-7-41-24-15-20(11-12-22(24)42-14-13-17(2)3)27-26(28(37)25-16-21-9-8-10-23(40-6)30(21)43-25)29(38)32(39)35(27)33-34-18(4)31(44-33)19(5)36/h8-12,15-17,27,38H,7,13-14H2,1-6H3.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 618.71 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 5258734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).