2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile

C30H27N3O3S — CID 126045893

About 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile

2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile (PubChem CID 126045893) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
• PubChem CID: 126045893
• Molecular Formula: C30H27N3O3S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.18
• IUPAC Name: 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile
• SMILES: C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N
• InChI: InChI=1S/C30H27N3O3S/c1-4-11-22-16-21(17-26-29(34)33(30(37)32(26)3)25-14-7-6-8-15-25)18-27(35-5-2)28(22)36-20-24-13-10-9-12-23(24)19-31/h4,6-10,12-18H,1,5,11,20H2,2-3H3/b26-17-
• InChIKey: RCZLOTWGNZYMCO-ONUIUJJFSA-N
• XLogP: 5.87
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile (CID 126045893) is 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile is C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(OCC)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile?

The InChIKey is RCZLOTWGNZYMCO-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-4-11-22-16-21(17-26-29(34)33(30(37)32(26)3)25-14-7-6-8-15-25)18-27(35-5-2)28(22)36-20-24-13-10-9-12-23(24)19-31/h4,6-10,12-18H,1,5,11,20H2,2-3H3/b26-17-.

What are the key properties of 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile?

2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile has a molecular weight of 509.63 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-6-prop-2-enylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126045893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).