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

C22H19N5O4S — CID 53293973

IUPAC(1E)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-18(12-15-8-10-17(30-2)11-9-15)21(29)27(22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b18-12+
InChIKeyJRKWSHUJYGLHOW-LDADJPATSA-N
MW449.49 g/mol
LogP2.08
Rot. Bonds6

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

(1E)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53293973) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(4-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-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53293973
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name(1E)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCOc1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-18(12-15-8-10-17(30-2)11-9-15)21(29)27(22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b18-12+
InChIKeyJRKWSHUJYGLHOW-LDADJPATSA-N
XLogP2.08
TPSA107.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-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-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (CID 53293973) is (1E)-2-[(4E)-4-[(4-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-[(4-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-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is COc1ccc(/C=C2/N=C(SC/C([O-])=N\c3c[n+](C)no3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (1E)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is JRKWSHUJYGLHOW-LDADJPATSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-26-13-20(31-25-26)24-19(28)14-32-22-23-18(12-15-8-10-17(30-2)11-9-15)21(29)27(22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3/b18-12+.
What are the key properties of (1E)-2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4E)-4-[(4-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-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53293973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).