(5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one

C26H18BrClN2O2S — CID 126003395

About (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one

(5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one (PubChem CID 126003395) has the molecular formula C26H18BrClN2O2S and a molecular weight of 537.87 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
• PubChem CID: 126003395
• Molecular Formula: C26H18BrClN2O2S
• Molecular Weight: 537.87 g/mol
• Exact Mass: 536.00
• IUPAC Name: (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)N=C2c2sc3ccccc3c2Cl)cc1
• InChI: InChI=1S/C26H18BrClN2O2S/c1-2-32-19-13-11-18(12-14-19)30-25(24-23(28)20-5-3-4-6-22(20)33-24)29-21(26(30)31)15-16-7-9-17(27)10-8-16/h3-15H,2H2,1H3/b21-15+
• InChIKey: NCLGZGGRKUQRRC-RCCKNPSSSA-N
• XLogP: 7.55
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.87
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one?

The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one (CID 126003395) is (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one.

What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one?

The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccc(Br)cc3)N=C2c2sc3ccccc3c2Cl)cc1.

What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one?

The InChIKey is NCLGZGGRKUQRRC-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H18BrClN2O2S/c1-2-32-19-13-11-18(12-14-19)30-25(24-23(28)20-5-3-4-6-22(20)33-24)29-21(26(30)31)15-16-7-9-17(27)10-8-16/h3-15H,2H2,1H3/b21-15+.

What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one?

(5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one has a molecular weight of 537.87 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-bromophenyl)methylidene]-2-(3-chloro-1-benzothiophen-2-yl)-3-(4-ethoxyphenyl)imidazol-4-one is sourced from PubChem (CID 126003395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).