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

C32H36N2O8S — CID 6295435

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

methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6295435) has the molecular formula C32H36N2O8S and a molecular weight of 608.71 g/mol. Its IUPAC name is methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6295435
• Molecular Formula: C32H36N2O8S
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.22
• IUPAC Name: methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(OCCCC)c(OC)c2)c1
• InChI: InChI=1S/C32H36N2O8S/c1-6-8-15-41-22-12-10-11-21(17-22)27(35)25-26(20-13-14-23(24(18-20)39-4)42-16-9-7-2)34(30(37)28(25)36)32-33-19(3)29(43-32)31(38)40-5/h10-14,17-18,26,35H,6-9,15-16H2,1-5H3/b27-25+
• InChIKey: KZFVETNGZGBCHZ-IMVLJIQESA-N
• XLogP: 6.23
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	6.23
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)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6295435) is methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(OCCCC)c(OC)c2)c1.

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

The InChIKey is KZFVETNGZGBCHZ-IMVLJIQESA-N. The full InChI is InChI=1S/C32H36N2O8S/c1-6-8-15-41-22-12-10-11-21(17-22)27(35)25-26(20-13-14-23(24(18-20)39-4)42-16-9-7-2)34(30(37)28(25)36)32-33-19(3)29(43-32)31(38)40-5/h10-14,17-18,26,35H,6-9,15-16H2,1-5H3/b27-25+.

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

methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 608.71 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6295435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).