prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H24N2O6S — CID 3254197

About prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3254197) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3254197
• Molecular Formula: C29H24N2O6S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.14
• IUPAC Name: prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(CC)cc2)nc1C
• InChI: InChI=1S/C29H24N2O6S/c1-4-14-36-28(35)26-16(3)30-29(38-26)31-23(18-12-10-17(5-2)11-13-18)22(25(33)27(31)34)24(32)21-15-19-8-6-7-9-20(19)37-21/h4,6-13,15,23,33H,1,5,14H2,2-3H3
• InChIKey: OZGRRKHYGNBKKI-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3254197) is prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccc(CC)cc2)nc1C.

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

The InChIKey is OZGRRKHYGNBKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-4-14-36-28(35)26-16(3)30-29(38-26)31-23(18-12-10-17(5-2)11-13-18)22(25(33)27(31)34)24(32)21-15-19-8-6-7-9-20(19)37-21/h4,6-13,15,23,33H,1,5,14H2,2-3H3.

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

prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3254197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).