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

C30H32N2O8S — CID 5187902

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

methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5187902) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5187902
• Molecular Formula: C30H32N2O8S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.19
• IUPAC Name: methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC
• InChI: InChI=1S/C30H32N2O8S/c1-6-8-15-40-21-14-11-19(16-22(21)39-7-2)24-23(25(33)18-9-12-20(37-4)13-10-18)26(34)28(35)32(24)30-31-17(3)27(41-30)29(36)38-5/h9-14,16,24,33H,6-8,15H2,1-5H3
• InChIKey: CCPOWCCVGZFBOJ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.45
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-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5187902) is methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OCC.

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

The InChIKey is CCPOWCCVGZFBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8S/c1-6-8-15-40-21-14-11-19(16-22(21)39-7-2)24-23(25(33)18-9-12-20(37-4)13-10-18)26(34)28(35)32(24)30-31-17(3)27(41-30)29(36)38-5/h9-14,16,24,33H,6-8,15H2,1-5H3.

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

methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-butoxy-3-ethoxyphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5187902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).