ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H28N2O6S — CID 4696156

About ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4696156) has the molecular formula C29H28N2O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4696156
• Molecular Formula: C29H28N2O6S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.17
• IUPAC Name: ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
• InChI: InChI=1S/C29H28N2O6S/c1-4-17-37-21-14-12-20(13-15-21)24-23(22(32)16-11-19-9-7-6-8-10-19)25(33)27(34)31(24)29-30-18(3)26(38-29)28(35)36-5-2/h6-16,24,33H,4-5,17H2,1-3H3
• InChIKey: MEEOMKQESQLBQO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4696156) is ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.

What is the InChIKey of ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is MEEOMKQESQLBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6S/c1-4-17-37-21-14-12-20(13-15-21)24-23(22(32)16-11-19-9-7-6-8-10-19)25(33)27(34)31(24)29-30-18(3)26(38-29)28(35)36-5-2/h6-16,24,33H,4-5,17H2,1-3H3.

What are the key properties of ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4696156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).