methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C34H40N2O8S — CID 6248440

About methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6248440) has the molecular formula C34H40N2O8S and a molecular weight of 636.77 g/mol. Its IUPAC name is methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6248440
• Molecular Formula: C34H40N2O8S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.25
• IUPAC Name: methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC
• InChI: InChI=1S/C34H40N2O8S/c1-6-8-10-11-19-44-25-17-14-23(20-26(25)41-4)28-27(29(37)22-12-15-24(16-13-22)43-18-9-7-2)30(38)32(39)36(28)34-35-21(3)31(45-34)33(40)42-5/h12-17,20,28,37H,6-11,18-19H2,1-5H3/b29-27+
• InChIKey: HLXZPIBEUUMXCK-ORIPQNMZSA-N
• XLogP: 7.01
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6248440) is methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC.

What is the InChIKey of methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is HLXZPIBEUUMXCK-ORIPQNMZSA-N. The full InChI is InChI=1S/C34H40N2O8S/c1-6-8-10-11-19-44-25-17-14-23(20-26(25)41-4)28-27(29(37)22-12-15-24(16-13-22)43-18-9-7-2)30(38)32(39)36(28)34-35-21(3)31(45-34)33(40)42-5/h12-17,20,28,37H,6-11,18-19H2,1-5H3/b29-27+.

What are the key properties of methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 636.77 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hexoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6248440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).