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

C29H30N2O8S — CID 4180039

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

ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4180039) has the molecular formula C29H30N2O8S and a molecular weight of 566.63 g/mol. Its IUPAC name is ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4180039
• Molecular Formula: C29H30N2O8S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.17
• IUPAC Name: ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)cc3C)C2c2ccc(OCC)c(OC)c2)nc1C
• InChI: InChI=1S/C29H30N2O8S/c1-7-38-20-12-9-17(14-21(20)37-6)23-22(24(32)19-11-10-18(36-5)13-15(19)3)25(33)27(34)31(23)29-30-16(4)26(40-29)28(35)39-8-2/h9-14,23,32H,7-8H2,1-6H3
• InChIKey: BGRVCMSFCUOVLY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.98
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': '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-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4180039) is ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)cc3C)C2c2ccc(OCC)c(OC)c2)nc1C.

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

The InChIKey is BGRVCMSFCUOVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8S/c1-7-38-20-12-9-17(14-21(20)37-6)23-22(24(32)19-11-10-18(36-5)13-15(19)3)25(33)27(34)31(23)29-30-16(4)26(40-29)28(35)39-8-2/h9-14,23,32H,7-8H2,1-6H3.

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

ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4180039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).