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

C27H19ClN2O6S — CID 3249219

About prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-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-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3249219) has the molecular formula C27H19ClN2O6S and a molecular weight of 534.98 g/mol. Its IUPAC name is prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-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-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3249219
• Molecular Formula: C27H19ClN2O6S
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.07
• IUPAC Name: prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-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(Cl)cc2)nc1C
• InChI: InChI=1S/C27H19ClN2O6S/c1-3-12-35-26(34)24-14(2)29-27(37-24)30-21(15-8-10-17(28)11-9-15)20(23(32)25(30)33)22(31)19-13-16-6-4-5-7-18(16)36-19/h3-11,13,21,32H,1,12H2,2H3
• InChIKey: UYSHHTRGVXAWEW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	5.98
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-chlorophenyl)-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-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3249219) is prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)cc2)nc1C.

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

The InChIKey is UYSHHTRGVXAWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O6S/c1-3-12-35-26(34)24-14(2)29-27(37-24)30-21(15-8-10-17(28)11-9-15)20(23(32)25(30)33)22(31)19-13-16-6-4-5-7-18(16)36-19/h3-11,13,21,32H,1,12H2,2H3.

What are the key properties of prop-2-enyl 2-[3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-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-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 534.98 g/mol, XLogP of 5.98, 7 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-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3249219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).