methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C29H27BrN2O5S — CID 126067760

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

methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126067760) has the molecular formula C29H27BrN2O5S and a molecular weight of 595.52 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126067760
• Molecular Formula: C29H27BrN2O5S
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.08
• IUPAC Name: methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccccc4)c(OC)c3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C29H27BrN2O5S/c1-4-19-10-12-22(13-11-19)32-28(34)24(31(29(32)38)17-26(33)36-3)15-21-14-23(30)27(25(16-21)35-2)37-18-20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3/b24-15-
• InChIKey: WRNBNOMXDAYOAH-IWIPYMOSSA-N
• XLogP: 5.75
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	5.75
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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126067760) is methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCc4ccccc4)c(OC)c3)N(CC(=O)OC)C2=S)cc1.

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

The InChIKey is WRNBNOMXDAYOAH-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H27BrN2O5S/c1-4-19-10-12-22(13-11-19)32-28(34)24(31(29(32)38)17-26(33)36-3)15-21-14-23(30)27(25(16-21)35-2)37-18-20-8-6-5-7-9-20/h5-16H,4,17-18H2,1-3H3/b24-15-.

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

methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 595.52 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126067760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).