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

C28H25FN2O4S — CID 126067028

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

methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126067028) has the molecular formula C28H25FN2O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126067028
• Molecular Formula: C28H25FN2O4S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.15
• IUPAC Name: methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)cc3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C28H25FN2O4S/c1-3-19-8-12-22(13-9-19)31-27(33)25(30(28(31)36)17-26(32)34-2)16-20-10-14-23(15-11-20)35-18-21-6-4-5-7-24(21)29/h4-16H,3,17-18H2,1-2H3/b25-16-
• InChIKey: RQCBLTDQWLAVAJ-XYGWBWBKSA-N
• XLogP: 5.11
• 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	504.58
LogP ≤ 5	5.11
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-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126067028) is methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)cc3)N(CC(=O)OC)C2=S)cc1.

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

The InChIKey is RQCBLTDQWLAVAJ-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H25FN2O4S/c1-3-19-8-12-22(13-9-19)31-27(33)25(30(28(31)36)17-26(32)34-2)16-20-10-14-23(15-11-20)35-18-21-6-4-5-7-24(21)29/h4-16H,3,17-18H2,1-2H3/b25-16-.

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

methyl 2-[(5Z)-3-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 504.58 g/mol, XLogP of 5.11, 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-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126067028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).