(5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C23H18BrClN2O4S — CID 19548182

About (5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548182) has the molecular formula C23H18BrClN2O4S and a molecular weight of 533.83 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19548182
• Molecular Formula: C23H18BrClN2O4S
• Molecular Weight: 533.83 g/mol
• Exact Mass: 531.99
• IUPAC Name: (5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2/NC(=S)N(Cc3ccco3)C2=O)cc1COc1ccc(Cl)cc1Br
• InChI: InChI=1S/C23H18BrClN2O4S/c1-29-20-6-4-14(9-15(20)13-31-21-7-5-16(25)11-18(21)24)10-19-22(28)27(23(32)26-19)12-17-3-2-8-30-17/h2-11H,12-13H2,1H3,(H,26,32)/b19-10+
• InChIKey: XYTRZHYSGWHDPH-VXLYETTFSA-N
• XLogP: 5.54
• TPSA: 63.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.83
LogP ≤ 5	5.54
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-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 19548182) is (5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(Cc3ccco3)C2=O)cc1COc1ccc(Cl)cc1Br.

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

The InChIKey is XYTRZHYSGWHDPH-VXLYETTFSA-N. The full InChI is InChI=1S/C23H18BrClN2O4S/c1-29-20-6-4-14(9-15(20)13-31-21-7-5-16(25)11-18(21)24)10-19-22(28)27(23(32)26-19)12-17-3-2-8-30-17/h2-11H,12-13H2,1H3,(H,26,32)/b19-10+.

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

(5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 533.83 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).