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

C27H18N2O5S — CID 3412873

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 3412873) has the molecular formula C27H18N2O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 3412873
• Molecular Formula: C27H18N2O5S
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.09
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
• SMILES: Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccc(O)c3)sc2c1
• InChI: InChI=1S/C27H18N2O5S/c1-14-9-10-18-21(11-14)35-27(28-18)29-23(16-6-4-7-17(30)12-16)22(25(32)26(29)33)24(31)20-13-15-5-2-3-8-19(15)34-20/h2-13,23,30,32H,1H3
• InChIKey: CWGJFNJCDAHRJF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (CID 3412873) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3cccc(O)c3)sc2c1.

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

The InChIKey is CWGJFNJCDAHRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O5S/c1-14-9-10-18-21(11-14)35-27(28-18)29-23(16-6-4-7-17(30)12-16)22(25(32)26(29)33)24(31)20-13-15-5-2-3-8-19(15)34-20/h2-13,23,30,32H,1H3.

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 482.52 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 3412873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).