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

C27H19N3O5S — CID 4864644

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

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 4864644) has the molecular formula C27H19N3O5S and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
• PubChem CID: 4864644
• Molecular Formula: C27H19N3O5S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.10
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(C)cc5s4)C3c3cccnc3)oc12
• InChI: InChI=1S/C27H19N3O5S/c1-14-8-9-17-20(11-14)36-27(29-17)30-22(16-6-4-10-28-13-16)21(24(32)26(30)33)23(31)19-12-15-5-3-7-18(34-2)25(15)35-19/h3-13,22,32H,1-2H3
• InChIKey: CPAYDPXWLUETFH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 4864644) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nc5ccc(C)cc5s4)C3c3cccnc3)oc12.

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

The InChIKey is CPAYDPXWLUETFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5S/c1-14-8-9-17-20(11-14)36-27(29-17)30-22(16-6-4-10-28-13-16)21(24(32)26(30)33)23(31)19-12-15-5-3-7-18(34-2)25(15)35-19/h3-13,22,32H,1-2H3.

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

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 497.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4864644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).