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

C30H27N3O6S — CID 126073444

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

methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126073444) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126073444
• Molecular Formula: C30H27N3O6S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.16
• IUPAC Name: methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-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)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C30H27N3O6S/c1-4-38-27-16-20(9-14-26(27)39-19-22-8-6-5-7-21(22)17-31)15-25-29(35)33(23-10-12-24(36-2)13-11-23)30(40)32(25)18-28(34)37-3/h5-16H,4,18-19H2,1-3H3/b25-15-
• InChIKey: JBJDYOYJNISNTH-MYYYXRDXSA-N
• XLogP: 4.69
• TPSA: 101.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126073444) is methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-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)ccc1OCc1ccccc1C#N.

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

The InChIKey is JBJDYOYJNISNTH-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H27N3O6S/c1-4-38-27-16-20(9-14-26(27)39-19-22-8-6-5-7-21(22)17-31)15-25-29(35)33(23-10-12-24(36-2)13-11-23)30(40)32(25)18-28(34)37-3/h5-16H,4,18-19H2,1-3H3/b25-15-.

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

methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 557.63 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126073444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).