(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate

C22H20N6O4S — CID 53295698

IUPAC(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
SMILESCOCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccncc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C22H20N6O4S/c1-31-12-11-27-14-20(32-26-27)25-19(29)15-33-22-24-18(13-16-7-9-23-10-8-16)21(30)28(22)17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3/b18-13+
InChIKeyCRRADAMVXRMWGS-QGOAFFKASA-N
MW464.51 g/mol
LogP1.57
Rot. Bonds8

About (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate

(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (PubChem CID 53295698) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
PubChem CID53295698
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
SMILESCOCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccncc3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C22H20N6O4S/c1-31-12-11-27-14-20(32-26-27)25-19(29)15-33-22-24-18(13-16-7-9-23-10-8-16)21(30)28(22)17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3/b18-13+
InChIKeyCRRADAMVXRMWGS-QGOAFFKASA-N
XLogP1.57
TPSA120.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
CID 53295770
(1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
CID 53295768
(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53294678
(1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294025
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53294079
(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294892
(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
CID 53294668
(1E)-2-[(4E)-4-[(3-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293991
(1E)-2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
CID 53294478
(1E)-2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53295288
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53294464
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
CID 53294526

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (CID 53295698) is (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.
What is the SMILES notation for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is COCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccncc3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The InChIKey is CRRADAMVXRMWGS-QGOAFFKASA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-31-12-11-27-14-20(32-26-27)25-19(29)15-33-22-24-18(13-16-7-9-23-10-8-16)21(30)28(22)17-5-3-2-4-6-17/h2-10,13-14H,11-12,15H2,1H3/b18-13+.
What are the key properties of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate has a molecular weight of 464.51 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-4-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53295698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).