2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide

C24H22BrN6O4S+ — CID 53295051

About 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide

2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53295051) has the molecular formula C24H22BrN6O4S+ and a molecular weight of 570.45 g/mol. Its IUPAC name is 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
• PubChem CID: 53295051
• Molecular Formula: C24H22BrN6O4S+
• Molecular Weight: 570.45 g/mol
• Exact Mass: 569.06
• IUPAC Name: 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
• SMILES: O=C(CSC1=N/C(=C/c2cccc(Br)c2)C(=O)N1c1ccccc1)Nc1c[n+](N2CCOCC2)no1
• InChI: InChI=1S/C24H21BrN6O4S/c25-18-6-4-5-17(13-18)14-20-23(33)31(19-7-2-1-3-8-19)24(26-20)36-16-21(32)27-22-15-30(28-35-22)29-9-11-34-12-10-29/h1-8,13-15H,9-12,16H2/p+1/b20-14+
• InChIKey: NTHGBMQJACVOOD-XSFVSMFZSA-O
• XLogP: 2.81
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?

The IUPAC name of 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide (CID 53295051) is 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?

The canonical SMILES for 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide is O=C(CSC1=N/C(=C/c2cccc(Br)c2)C(=O)N1c1ccccc1)Nc1c[n+](N2CCOCC2)no1.

What is the InChIKey of 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?

The InChIKey is NTHGBMQJACVOOD-XSFVSMFZSA-O. The full InChI is InChI=1S/C24H21BrN6O4S/c25-18-6-4-5-17(13-18)14-20-23(33)31(19-7-2-1-3-8-19)24(26-20)36-16-21(32)27-22-15-30(28-35-22)29-9-11-34-12-10-29/h1-8,13-15H,9-12,16H2/p+1/b20-14+.

What are the key properties of 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?

2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 570.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(3-bromophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53295051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).