(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate

C20H17N5O3S2 — CID 53294678

IUPAC(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccs3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C20H17N5O3S2/c1-2-24-12-18(28-23-24)22-17(26)13-30-20-21-16(11-15-9-6-10-29-15)19(27)25(20)14-7-4-3-5-8-14/h3-12H,2,13H2,1H3/b16-11+
InChIKeyXLPUTSFAABHICB-LFIBNONCSA-N
MW439.52 g/mol
LogP2.61
Rot. Bonds6

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

(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (PubChem CID 53294678) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
PubChem CID53294678
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccs3)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C20H17N5O3S2/c1-2-24-12-18(28-23-24)22-17(26)13-30-20-21-16(11-15-9-6-10-29-15)19(27)25(20)14-7-4-3-5-8-14/h3-12H,2,13H2,1H3/b16-11+
InChIKeyXLPUTSFAABHICB-LFIBNONCSA-N
XLogP2.61
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.61
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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Related Compounds

(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)-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)-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
(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)-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-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294009
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
CID 53294586
(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-[(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-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
CID 53294498
(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

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (CID 53294678) is (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.
What is the SMILES notation for (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is CC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccs3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The InChIKey is XLPUTSFAABHICB-LFIBNONCSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-2-24-12-18(28-23-24)22-17(26)13-30-20-21-16(11-15-9-6-10-29-15)19(27)25(20)14-7-4-3-5-8-14/h3-12H,2,13H2,1H3/b16-11+.
What are the key properties of (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate has a molecular weight of 439.52 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53294678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).