4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one

C36H28N2O8S — CID 4864500

About 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4864500) has the molecular formula C36H28N2O8S and a molecular weight of 648.69 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4864500
• Molecular Formula: C36H28N2O8S
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.16
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1
• InChI: InChI=1S/C36H28N2O8S/c1-42-23-13-14-24-29(18-23)47-36(37-24)38-31(21-12-15-25(27(16-21)44-3)45-19-20-8-5-4-6-9-20)30(33(40)35(38)41)32(39)28-17-22-10-7-11-26(43-2)34(22)46-28/h4-18,31,40H,19H2,1-3H3
• InChIKey: FBGIHOUGMBOMAL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 4864500) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one is COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3ccc(OCc4ccccc4)c(OC)c3)sc2c1.

What is the InChIKey of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is FBGIHOUGMBOMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O8S/c1-42-23-13-14-24-29(18-23)47-36(37-24)38-31(21-12-15-25(27(16-21)44-3)45-19-20-8-5-4-6-9-20)30(33(40)35(38)41)32(39)28-17-22-10-7-11-26(43-2)34(22)46-28/h4-18,31,40H,19H2,1-3H3.

What are the key properties of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one?

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 648.69 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).