ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H24N2O7S — CID 4509511

About ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4509511) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4509511
• Molecular Formula: C27H24N2O7S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.13
• IUPAC Name: ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)OCCO4)C2c2ccc(C)cc2)nc1C
• InChI: InChI=1S/C27H24N2O7S/c1-4-34-26(33)24-15(3)28-27(37-24)29-21(16-7-5-14(2)6-8-16)20(23(31)25(29)32)22(30)17-9-10-18-19(13-17)36-12-11-35-18/h5-10,13,21,30H,4,11-12H2,1-3H3
• InChIKey: WGFCFUXPYCSZQO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.33
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4509511) is ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc4c(c3)OCCO4)C2c2ccc(C)cc2)nc1C.

What is the InChIKey of ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WGFCFUXPYCSZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-4-34-26(33)24-15(3)28-27(37-24)29-21(16-7-5-14(2)6-8-16)20(23(31)25(29)32)22(30)17-9-10-18-19(13-17)36-12-11-35-18/h5-10,13,21,30H,4,11-12H2,1-3H3.

What are the key properties of ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4509511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).