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

C36H36N2O8S — CID 4864571

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4864571) has the molecular formula C36H36N2O8S and a molecular weight of 656.76 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4864571
• Molecular Formula: C36H36N2O8S
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.22
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1
• InChI: InChI=1S/C36H36N2O8S/c1-6-43-23-12-13-24-29(19-23)47-36(37-24)38-31(21-11-14-25(27(17-21)44-7-2)45-16-15-20(3)4)30(33(40)35(38)41)32(39)28-18-22-9-8-10-26(42-5)34(22)46-28/h8-14,17-20,31,40H,6-7,15-16H2,1-5H3
• InChIKey: QRELZUUUVYCGQO-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4864571) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cccc(OC)c5o4)C3c3ccc(OCCC(C)C)c(OCC)c3)sc2c1.

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

The InChIKey is QRELZUUUVYCGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O8S/c1-6-43-23-12-13-24-29(19-23)47-36(37-24)38-31(21-11-14-25(27(17-21)44-7-2)45-16-15-20(3)4)30(33(40)35(38)41)32(39)28-18-22-9-8-10-26(42-5)34(22)46-28/h8-14,17-20,31,40H,6-7,15-16H2,1-5H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 656.76 g/mol, XLogP of 8.06, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).