methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H34N2O8S — CID 6293500

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

methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6293500) has the molecular formula C31H34N2O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-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-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6293500
• Molecular Formula: C31H34N2O8S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.20
• IUPAC Name: methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3cccc(OCCC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC
• InChI: InChI=1S/C31H34N2O8S/c1-6-8-15-41-22-13-12-19(17-23(22)38-4)25-24(26(34)20-10-9-11-21(16-20)40-14-7-2)27(35)29(36)33(25)31-32-18(3)28(42-31)30(37)39-5/h9-13,16-17,25,34H,6-8,14-15H2,1-5H3/b26-24+
• InChIKey: KCZZAQDBIHBDQQ-SHHOIMCASA-N
• XLogP: 5.84
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.84
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-[hydroxy-(3-propoxyphenyl)methylidene]-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-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6293500) is methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-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-[hydroxy-(3-propoxyphenyl)methylidene]-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-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C2/C(=C(\O)c3cccc(OCCC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC.

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

The InChIKey is KCZZAQDBIHBDQQ-SHHOIMCASA-N. The full InChI is InChI=1S/C31H34N2O8S/c1-6-8-15-41-22-13-12-19(17-23(22)38-4)25-24(26(34)20-10-9-11-21(16-20)40-14-7-2)27(35)29(36)33(25)31-32-18(3)28(42-31)30(37)39-5/h9-13,16-17,25,34H,6-8,14-15H2,1-5H3/b26-24+.

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

methyl 2-[(3E)-2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 5.84, 12 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-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6293500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).