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

C24H21ClN2O4S — CID 19546679

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

(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546679) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is (5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546679
• Molecular Formula: C24H21ClN2O4S
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.09
• IUPAC Name: (5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccccc1N1C(=O)/C(=C\c2ccc(COc3cccc(Cl)c3C)o2)NC1=S
• InChI: InChI=1S/C24H21ClN2O4S/c1-3-29-22-9-5-4-8-20(22)27-23(28)19(26-24(27)32)13-16-11-12-17(31-16)14-30-21-10-6-7-18(25)15(21)2/h4-13H,3,14H2,1-2H3,(H,26,32)/b19-13+
• InChIKey: ZCZHXWPRXDSADT-CPNJWEJPSA-N
• XLogP: 5.48
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	5.48
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-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546679) is (5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2ccc(COc3cccc(Cl)c3C)o2)NC1=S.

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

The InChIKey is ZCZHXWPRXDSADT-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-3-29-22-9-5-4-8-20(22)27-23(28)19(26-24(27)32)13-16-11-12-17(31-16)14-30-21-10-6-7-18(25)15(21)2/h4-13H,3,14H2,1-2H3,(H,26,32)/b19-13+.

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

(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 468.96 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).