methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H26N2O8S — CID 3426802

About methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3426802) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3426802
• Molecular Formula: C27H26N2O8S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC
• InChI: InChI=1S/C27H26N2O8S/c1-6-12-36-17-11-9-16(13-19(17)35-7-2)21-20(22(30)18-10-8-14(3)37-18)23(31)25(32)29(21)27-28-15(4)24(38-27)26(33)34-5/h6,8-11,13,21,31H,1,7,12H2,2-5H3
• InChIKey: VCXAZYWCKTTWSA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 128.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3426802) is methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC.

What is the InChIKey of methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is VCXAZYWCKTTWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8S/c1-6-12-36-17-11-9-16(13-19(17)35-7-2)21-20(22(30)18-10-8-14(3)37-18)23(31)25(32)29(21)27-28-15(4)24(38-27)26(33)34-5/h6,8-11,13,21,31H,1,7,12H2,2-5H3.

What are the key properties of methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3426802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).