ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H26N2O9S — CID 4865984

About ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4865984) has the molecular formula C29H26N2O9S and a molecular weight of 578.60 g/mol. Its IUPAC name is ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4865984
• Molecular Formula: C29H26N2O9S
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.14
• IUPAC Name: ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(O)c(OCC)c2)nc1C
• InChI: InChI=1S/C29H26N2O9S/c1-5-38-19-12-15(10-11-17(19)32)22-21(23(33)20-13-16-8-7-9-18(37-4)25(16)40-20)24(34)27(35)31(22)29-30-14(3)26(41-29)28(36)39-6-2/h7-13,22,32,34H,5-6H2,1-4H3
• InChIKey: LQPVTTCWSZMBHM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 148.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4865984) is ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccc(O)c(OCC)c2)nc1C.

What is the InChIKey of ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is LQPVTTCWSZMBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O9S/c1-5-38-19-12-15(10-11-17(19)32)22-21(23(33)20-13-16-8-7-9-18(37-4)25(16)40-20)24(34)27(35)31(22)29-30-14(3)26(41-29)28(36)39-6-2/h7-13,22,32,34H,5-6H2,1-4H3.

What are the key properties of ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 578.60 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4865984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).