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

C30H31ClN2O7S — CID 4632171

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

ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4632171) has the molecular formula C30H31ClN2O7S and a molecular weight of 599.11 g/mol. Its IUPAC name is ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4632171
• Molecular Formula: C30H31ClN2O7S
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.15
• IUPAC Name: ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC
• InChI: InChI=1S/C30H31ClN2O7S/c1-5-8-15-40-21-14-11-19(16-22(21)38-6-2)24-23(25(34)18-9-12-20(31)13-10-18)26(35)28(36)33(24)30-32-17(4)27(41-30)29(37)39-7-3/h9-14,16,24,34H,5-8,15H2,1-4H3
• InChIKey: NHXLIACSTDWRGF-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4632171) is ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OCC.

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

The InChIKey is NHXLIACSTDWRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O7S/c1-5-8-15-40-21-14-11-19(16-22(21)38-6-2)24-23(25(34)18-9-12-20(31)13-10-18)26(35)28(36)33(24)30-32-17(4)27(41-30)29(37)39-7-3/h9-14,16,24,34H,5-8,15H2,1-4H3.

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

ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 599.11 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4632171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).