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

C26H22N2O5S — CID 18828741

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

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 18828741) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 18828741
• Molecular Formula: C26H22N2O5S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.12
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)C3c3ccc(C(C)C)cc3)oc12
• InChI: InChI=1S/C26H22N2O5S/c1-14(2)15-7-9-16(10-8-15)21-20(23(30)25(31)28(21)26-27-11-12-34-26)22(29)19-13-17-5-4-6-18(32-3)24(17)33-19/h4-14,21,30H,1-3H3
• InChIKey: XCYZWSWUUWKZKE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 18828741) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)C3c3ccc(C(C)C)cc3)oc12.

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

The InChIKey is XCYZWSWUUWKZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-14(2)15-7-9-16(10-8-15)21-20(23(30)25(31)28(21)26-27-11-12-34-26)22(29)19-13-17-5-4-6-18(32-3)24(17)33-19/h4-14,21,30H,1-3H3.

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

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 474.54 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 18828741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).