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

C30H29FN2O5S — CID 3725729

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

methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 3725729) has the molecular formula C30H29FN2O5S and a molecular weight of 548.64 g/mol. Its IUPAC name is methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 3725729
• Molecular Formula: C30H29FN2O5S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.18
• IUPAC Name: methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1cc(C=C2C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)ccc1OCc1ccccc1F
• InChI: InChI=1S/C30H29FN2O5S/c1-4-20-10-13-23(14-11-20)33-29(35)25(32(30(33)39)18-28(34)36-3)16-21-12-15-26(27(17-21)37-5-2)38-19-22-8-6-7-9-24(22)31/h6-17H,4-5,18-19H2,1-3H3
• InChIKey: VGCDJCILQFDLHK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.51
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-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 3725729) is methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1cc(C=C2C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)ccc1OCc1ccccc1F.

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

The InChIKey is VGCDJCILQFDLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5S/c1-4-20-10-13-23(14-11-20)33-29(35)25(32(30(33)39)18-28(34)36-3)16-21-12-15-26(27(17-21)37-5-2)38-19-22-8-6-7-9-24(22)31/h6-17H,4-5,18-19H2,1-3H3.

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

methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 548.64 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 3725729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).