methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H23ClN2O6S — CID 4747678

About methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4747678) has the molecular formula C26H23ClN2O6S and a molecular weight of 527.00 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4747678
• Molecular Formula: C26H23ClN2O6S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.10
• IUPAC Name: methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(Cl)cc2)cc1C
• InChI: InChI=1S/C26H23ClN2O6S/c1-5-35-18-11-8-16(12-13(18)2)21(30)19-20(15-6-9-17(27)10-7-15)29(24(32)22(19)31)26-28-14(3)23(36-26)25(33)34-4/h6-12,19-20H,5H2,1-4H3
• InChIKey: IAQQOHGFJLPNFJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 102.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4747678) is methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(Cl)cc2)cc1C.

What is the InChIKey of methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is IAQQOHGFJLPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O6S/c1-5-35-18-11-8-16(12-13(18)2)21(30)19-20(15-6-9-17(27)10-7-15)29(24(32)22(19)31)26-28-14(3)23(36-26)25(33)34-4/h6-12,19-20H,5H2,1-4H3.

What are the key properties of methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 527.00 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-chlorophenyl)-3-(4-ethoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4747678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).