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

C29H28N2O4S — CID 126064826

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

methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126064826) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126064826
• Molecular Formula: C29H28N2O4S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.18
• IUPAC Name: methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3cccc(C)c3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C29H28N2O4S/c1-4-21-12-14-24(15-13-21)31-28(33)25(30(29(31)36)18-27(32)34-3)17-23-10-5-6-11-26(23)35-19-22-9-7-8-20(2)16-22/h5-17H,4,18-19H2,1-3H3/b25-17-
• InChIKey: XUMRHJLCYKLADF-UQQQWYQISA-N
• XLogP: 5.28
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126064826) is methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3cccc(C)c3)N(CC(=O)OC)C2=S)cc1.

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

The InChIKey is XUMRHJLCYKLADF-UQQQWYQISA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-4-21-12-14-24(15-13-21)31-28(33)25(30(29(31)36)18-27(32)34-3)17-23-10-5-6-11-26(23)35-19-22-9-7-8-20(2)16-22/h5-17H,4,18-19H2,1-3H3/b25-17-.

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

methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 500.62 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126064826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).