(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C27H26N2O4S — CID 19546806

About (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546806) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546806
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCc1ccc(OCc2cc(/C=C3/NC(=S)N(c4ccccc4OC)C3=O)ccc2OC)cc1
• InChI: InChI=1S/C27H26N2O4S/c1-4-18-9-12-21(13-10-18)33-17-20-15-19(11-14-24(20)31-2)16-22-26(30)29(27(34)28-22)23-7-5-6-8-25(23)32-3/h5-16H,4,17H2,1-3H3,(H,28,34)/b22-16+
• InChIKey: GWRWPWCZWUNXPR-CJLVFECKSA-N
• XLogP: 5.11
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546806) is (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCc1ccc(OCc2cc(/C=C3/NC(=S)N(c4ccccc4OC)C3=O)ccc2OC)cc1.

What is the InChIKey of (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is GWRWPWCZWUNXPR-CJLVFECKSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-4-18-9-12-21(13-10-18)33-17-20-15-19(11-14-24(20)31-2)16-22-26(30)29(27(34)28-22)23-7-5-6-8-25(23)32-3/h5-16H,4,17H2,1-3H3,(H,28,34)/b22-16+.

What are the key properties of (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 474.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).