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

C30H32N2O8S — CID 5196210

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

ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5196210) has the molecular formula C30H32N2O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5196210
• Molecular Formula: C30H32N2O8S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.19
• IUPAC Name: ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C2C(=C(O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC
• InChI: InChI=1S/C30H32N2O8S/c1-6-8-14-40-21-13-12-18(16-22(21)38-5)24-23(25(33)19-10-9-11-20(15-19)37-4)26(34)28(35)32(24)30-31-17(3)27(41-30)29(36)39-7-2/h9-13,15-16,24,33H,6-8,14H2,1-5H3
• InChIKey: ICNPTLGKOURXTO-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 ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5196210) is ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C2C(=C(O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC.

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

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

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

ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-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 ethyl 2-[2-(4-butoxy-3-methoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5196210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).