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

C26H21ClN2O5S — CID 4696167

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

ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4696167) has the molecular formula C26H21ClN2O5S and a molecular weight of 508.98 g/mol. Its IUPAC name is ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4696167
• Molecular Formula: C26H21ClN2O5S
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.09
• IUPAC Name: ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2cccc(Cl)c2)nc1C
• InChI: InChI=1S/C26H21ClN2O5S/c1-3-34-25(33)23-15(2)28-26(35-23)29-21(17-10-7-11-18(27)14-17)20(22(31)24(29)32)19(30)13-12-16-8-5-4-6-9-16/h4-14,21,31H,3H2,1-2H3
• InChIKey: SRLLINVFVHWRCE-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4696167) is ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2cccc(Cl)c2)nc1C.

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

The InChIKey is SRLLINVFVHWRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S/c1-3-34-25(33)23-15(2)28-26(35-23)29-21(17-10-7-11-18(27)14-17)20(22(31)24(29)32)19(30)13-12-16-8-5-4-6-9-16/h4-14,21,31H,3H2,1-2H3.

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

ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 508.98 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-chlorophenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4696167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).