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

C27H20N2O6S2 — CID 108722476

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108722476) has the molecular formula C27H20N2O6S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 108722476
• Molecular Formula: C27H20N2O6S2
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.08
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3cccs3)sc2c1
• InChI: InChI=1S/C27H20N2O6S2/c1-3-34-15-9-10-16-20(13-15)37-27(28-16)29-22(19-8-5-11-36-19)21(24(31)26(29)32)23(30)18-12-14-6-4-7-17(33-2)25(14)35-18/h4-13,22,31H,3H2,1-2H3
• InChIKey: CLYXFRLTHZWIRO-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108722476) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3cccs3)sc2c1.

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

The InChIKey is CLYXFRLTHZWIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O6S2/c1-3-34-15-9-10-16-20(13-15)37-27(28-16)29-22(19-8-5-11-36-19)21(24(31)26(29)32)23(30)18-12-14-6-4-7-17(33-2)25(14)35-18/h4-13,22,31H,3H2,1-2H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 532.60 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108722476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).