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

C22H18ClN5O3S — CID 53294892

IUPAC(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccccc3Cl)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C22H18ClN5O3S/c1-2-27-13-20(31-26-27)25-19(29)14-32-22-24-18(12-15-8-6-7-11-17(15)23)21(30)28(22)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3/b18-12+
InChIKeyVLEJCKOOFMBYSZ-LDADJPATSA-N
MW467.94 g/mol
LogP3.20
Rot. Bonds6

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

(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294892) has the molecular formula C22H18ClN5O3S and a molecular weight of 467.94 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294892
Molecular FormulaC22H18ClN5O3S
Molecular Weight467.94 g/mol
Exact Mass467.08
IUPAC Name(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccccc3Cl)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C22H18ClN5O3S/c1-2-27-13-20(31-26-27)25-19(29)14-32-22-24-18(12-15-8-6-7-11-17(15)23)21(30)28(22)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3/b18-12+
InChIKeyVLEJCKOOFMBYSZ-LDADJPATSA-N
XLogP3.20
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 53.20
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-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate (CID 53294892) is (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate is CC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccccc3Cl)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is VLEJCKOOFMBYSZ-LDADJPATSA-N. The full InChI is InChI=1S/C22H18ClN5O3S/c1-2-27-13-20(31-26-27)25-19(29)14-32-22-24-18(12-15-8-6-7-11-17(15)23)21(30)28(22)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3/b18-12+.
What are the key properties of (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 467.94 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).