(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C23H19ClN2O4S — CID 19546646

About (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546646) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546646
• Molecular Formula: C23H19ClN2O4S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.08
• IUPAC Name: (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccccc1N1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3)o2)NC1=S
• InChI: InChI=1S/C23H19ClN2O4S/c1-2-28-21-6-4-3-5-20(21)26-22(27)19(25-23(26)31)13-17-11-12-18(30-17)14-29-16-9-7-15(24)8-10-16/h3-13H,2,14H2,1H3,(H,25,31)/b19-13+
• InChIKey: RWSZDJYHTPLKNU-CPNJWEJPSA-N
• XLogP: 5.17
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	5.17
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-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546646) is (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2ccc(COc3ccc(Cl)cc3)o2)NC1=S.

What is the InChIKey of (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is RWSZDJYHTPLKNU-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-2-28-21-6-4-3-5-20(21)26-22(27)19(25-23(26)31)13-17-11-12-18(30-17)14-29-16-9-7-15(24)8-10-16/h3-13H,2,14H2,1H3,(H,25,31)/b19-13+.

What are the key properties of (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 454.94 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).