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

C29H26Br2N2O6S — CID 126062215

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

methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126062215) has the molecular formula C29H26Br2N2O6S and a molecular weight of 690.41 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126062215
• Molecular Formula: C29H26Br2N2O6S
• Molecular Weight: 690.41 g/mol
• Exact Mass: 687.99
• IUPAC Name: methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C29H26Br2N2O6S/c1-4-38-25-15-19(13-23(31)27(25)39-17-18-5-7-20(30)8-6-18)14-24-28(35)33(21-9-11-22(36-2)12-10-21)29(40)32(24)16-26(34)37-3/h5-15H,4,16-17H2,1-3H3/b24-14-
• InChIKey: FDUSGKWEZYBFSD-OYKKKHCWSA-N
• XLogP: 6.35
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.41
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126062215) is methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc(Br)c1OCc1ccc(Br)cc1.

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

The InChIKey is FDUSGKWEZYBFSD-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H26Br2N2O6S/c1-4-38-25-15-19(13-23(31)27(25)39-17-18-5-7-20(30)8-6-18)14-24-28(35)33(21-9-11-22(36-2)12-10-21)29(40)32(24)16-26(34)37-3/h5-15H,4,16-17H2,1-3H3/b24-14-.

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

methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 690.41 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126062215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).