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

C27H26N2O7S — CID 18812186

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

methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812186) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-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-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812186
• Molecular Formula: C27H26N2O7S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.15
• IUPAC Name: methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C27H26N2O7S/c1-4-5-14-36-19-12-8-17(9-13-19)22(31)20-21(16-6-10-18(30)11-7-16)29(25(33)23(20)32)27-28-15(2)24(37-27)26(34)35-3/h6-13,21,30-31H,4-5,14H2,1-3H3/b22-20+
• InChIKey: ICYMKQPYLGXMJV-LSDHQDQOSA-N
• XLogP: 4.75
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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 methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-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-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812186) is methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(O)cc2)cc1.

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

The InChIKey is ICYMKQPYLGXMJV-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-4-5-14-36-19-12-8-17(9-13-19)22(31)20-21(16-6-10-18(30)11-7-16)29(25(33)23(20)32)27-28-15(2)24(37-27)26(34)35-3/h6-13,21,30-31H,4-5,14H2,1-3H3/b22-20+.

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

methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).