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

C22H20BrClN2O5S — CID 126061126

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

methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126061126) has the molecular formula C22H20BrClN2O5S and a molecular weight of 539.84 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126061126
• Molecular Formula: C22H20BrClN2O5S
• Molecular Weight: 539.84 g/mol
• Exact Mass: 538.00
• IUPAC Name: methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC
• InChI: InChI=1S/C22H20BrClN2O5S/c1-4-31-19-11-16(23)13(10-18(19)29-2)9-17-21(28)26(15-7-5-14(24)6-8-15)22(32)25(17)12-20(27)30-3/h5-11H,4,12H2,1-3H3/b17-9-
• InChIKey: BDFTVQDNNNIPFT-MFOYZWKCSA-N
• XLogP: 4.66
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.84
LogP ≤ 5	4.66
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-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126061126) is methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OC.

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

The InChIKey is BDFTVQDNNNIPFT-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H20BrClN2O5S/c1-4-31-19-11-16(23)13(10-18(19)29-2)9-17-21(28)26(15-7-5-14(24)6-8-15)22(32)25(17)12-20(27)30-3/h5-11H,4,12H2,1-3H3/b17-9-.

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

methyl 2-[(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 539.84 g/mol, XLogP of 4.66, 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-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126061126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).