methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C22H21BrN2O5S — CID 126064145

About methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126064145) has the molecular formula C22H21BrN2O5S and a molecular weight of 505.39 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126064145
• Molecular Formula: C22H21BrN2O5S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.04
• IUPAC Name: methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(OC)cc2)C(=S)N1CC(=O)OC
• InChI: InChI=1S/C22H21BrN2O5S/c1-4-30-19-10-5-15(23)11-14(19)12-18-21(27)25(16-6-8-17(28-2)9-7-16)22(31)24(18)13-20(26)29-3/h5-12H,4,13H2,1-3H3/b18-12-
• InChIKey: WHHIFCNRVMJVAE-PDGQHHTCSA-N
• XLogP: 4.00
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126064145) is methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(OC)cc2)C(=S)N1CC(=O)OC.

What is the InChIKey of methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is WHHIFCNRVMJVAE-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H21BrN2O5S/c1-4-30-19-10-5-15(23)11-14(19)12-18-21(27)25(16-6-8-17(28-2)9-7-16)22(31)24(18)13-20(26)29-3/h5-12H,4,13H2,1-3H3/b18-12-.

What are the key properties of methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 505.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126064145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).