(1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate

C22H19N5O4S — CID 53293991

About (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53293991) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

• Compound Name: (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
• PubChem CID: 53293991
• Molecular Formula: C22H19N5O4S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.12
• IUPAC Name: (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
• SMILES: COc1cccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)c1
• InChI: InChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-18(12-15-7-6-10-17(11-15)30-2)21(29)27(22)16-8-4-3-5-9-16/h3-13H,14H2,1-2H3/b18-12+
• InChIKey: JMVWEIOWHFLCCR-LDADJPATSA-N
• XLogP: 2.08
• TPSA: 107.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?

The IUPAC name of (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (CID 53293991) is (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.

What is the SMILES notation for (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?

The canonical SMILES for (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is COc1cccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)c1.

What is the InChIKey of (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?

The InChIKey is JMVWEIOWHFLCCR-LDADJPATSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-18(12-15-7-6-10-17(11-15)30-2)21(29)27(22)16-8-4-3-5-9-16/h3-13H,14H2,1-2H3/b18-12+.

What are the key properties of (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?

(1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 449.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53293991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).