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

C31H34N2O7S — CID 6241873

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

2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6241873) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6241873
• Molecular Formula: C31H34N2O7S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.21
• IUPAC Name: 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-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)OCC(C)C)s3)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C31H34N2O7S/c1-6-7-15-39-22-13-11-20(12-14-22)26(34)24-25(21-9-8-10-23(16-21)38-5)33(29(36)27(24)35)31-32-19(4)28(41-31)30(37)40-17-18(2)3/h8-14,16,18,25,34H,6-7,15,17H2,1-5H3/b26-24+
• InChIKey: ASHUAPPNWKFAPP-SHHOIMCASA-N
• XLogP: 6.08
• 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	578.69
LogP ≤ 5	6.08
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 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6241873) is 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-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)OCC(C)C)s3)C2c2cccc(OC)c2)cc1.

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

The InChIKey is ASHUAPPNWKFAPP-SHHOIMCASA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-6-7-15-39-22-13-11-20(12-14-22)26(34)24-25(21-9-8-10-23(16-21)38-5)33(29(36)27(24)35)31-32-19(4)28(41-31)30(37)40-17-18(2)3/h8-14,16,18,25,34H,6-7,15,17H2,1-5H3/b26-24+.

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

2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 578.69 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6241873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).