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

C27H25ClN2O6S — CID 4057060

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

ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4057060) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4057060
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCC)cc3C)C2c2cccc(Cl)c2)nc1C
• InChI: InChI=1S/C27H25ClN2O6S/c1-5-35-18-10-11-19(14(3)12-18)22(31)20-21(16-8-7-9-17(28)13-16)30(25(33)23(20)32)27-29-15(4)24(37-27)26(34)36-6-2/h7-13,21,31H,5-6H2,1-4H3
• InChIKey: REAJEUDREWWUEJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 106.03 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	541.03
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4057060) is ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCC)cc3C)C2c2cccc(Cl)c2)nc1C.

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

The InChIKey is REAJEUDREWWUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-5-35-18-10-11-19(14(3)12-18)22(31)20-21(16-8-7-9-17(28)13-16)30(25(33)23(20)32)27-29-15(4)24(37-27)26(34)36-6-2/h7-13,21,31H,5-6H2,1-4H3.

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

ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3-chlorophenyl)-3-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4057060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).