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

C21H16FN5O3S — CID 53294025

IUPAC(1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C21H16FN5O3S/c1-26-12-19(30-25-26)24-18(28)13-31-21-23-17(11-14-7-9-15(22)10-8-14)20(29)27(21)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b17-11+
InChIKeyAAJFNLFLJBORKJ-GZTJUZNOSA-N
MW437.46 g/mol
LogP2.21
Rot. Bonds5

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

(1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294025) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294025
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC Name(1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C21H16FN5O3S/c1-26-12-19(30-25-26)24-18(28)13-31-21-23-17(11-14-7-9-15(22)10-8-14)20(29)27(21)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b17-11+
InChIKeyAAJFNLFLJBORKJ-GZTJUZNOSA-N
XLogP2.21
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (CID 53294025) is (1E)-2-[(4E)-4-[(4-fluorophenyl)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-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is C[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccc(F)cc3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is AAJFNLFLJBORKJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c1-26-12-19(30-25-26)24-18(28)13-31-21-23-17(11-14-7-9-15(22)10-8-14)20(29)27(21)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b17-11+.
What are the key properties of (1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 437.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).