2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide

C22H18Cl2N5O3S+ — CID 53294661

About 2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide

2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294661) has the molecular formula C22H18Cl2N5O3S+ and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
• PubChem CID: 53294661
• Molecular Formula: C22H18Cl2N5O3S+
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.05
• IUPAC Name: 2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide
• SMILES: CC[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc(Cl)cc3Cl)C(=O)N2c2ccccc2)on1
• InChI: InChI=1S/C22H17Cl2N5O3S/c1-2-28-12-20(32-27-28)26-19(30)13-33-22-25-18(10-14-8-9-15(23)11-17(14)24)21(31)29(22)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3/p+1/b18-10+
• InChIKey: MRFPRKYLBNRWBB-VCHYOVAHSA-O
• XLogP: 4.40
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide?

The IUPAC name of 2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide (CID 53294661) is 2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide.

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

The canonical SMILES for 2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide is CC[n+]1cc(NC(=O)CSC2=N/C(=C/c3ccc(Cl)cc3Cl)C(=O)N2c2ccccc2)on1.

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

The InChIKey is MRFPRKYLBNRWBB-VCHYOVAHSA-O. The full InChI is InChI=1S/C22H17Cl2N5O3S/c1-2-28-12-20(32-27-28)26-19(30)13-33-22-25-18(10-14-8-9-15(23)11-17(14)24)21(31)29(22)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3/p+1/b18-10+.

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

2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 503.39 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(2,4-dichlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).