(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate

C26H22N6O3S — CID 53294498

IUPAC(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccc4ccccc34)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C26H22N6O3S/c1-30(2)31-16-24(35-29-31)28-23(33)17-36-26-27-22(25(34)32(26)20-12-4-3-5-13-20)15-19-11-8-10-18-9-6-7-14-21(18)19/h3-16H,17H2,1-2H3/b22-15+
InChIKeyJHNJCXDPUKWIQA-PXLXIMEGSA-N
MW498.57 g/mol
LogP2.88
Rot. Bonds6

About (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate

(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate (PubChem CID 53294498) has the molecular formula C26H22N6O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
PubChem CID53294498
Molecular FormulaC26H22N6O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccc4ccccc34)C(=O)N2c2ccccc2)on1
InChIInChI=1S/C26H22N6O3S/c1-30(2)31-16-24(35-29-31)28-23(33)17-36-26-27-22(25(34)32(26)20-12-4-3-5-13-20)15-19-11-8-10-18-9-6-7-14-21(18)19/h3-16H,17H2,1-2H3/b22-15+
InChIKeyJHNJCXDPUKWIQA-PXLXIMEGSA-N
XLogP2.88
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.88
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)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate
CID 53294586
(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-(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
(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-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294804
(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)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294892
(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)-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylidene]imidazol-2-yl]sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53294644
(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-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
CID 53295770

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate (CID 53294498) is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate.
What is the SMILES notation for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate is CN(C)[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccc4ccccc34)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
The InChIKey is JHNJCXDPUKWIQA-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H22N6O3S/c1-30(2)31-16-24(35-29-31)28-23(33)17-36-26-27-22(25(34)32(26)20-12-4-3-5-13-20)15-19-11-8-10-18-9-6-7-14-21(18)19/h3-16H,17H2,1-2H3/b22-15+.
What are the key properties of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate?
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate has a molecular weight of 498.57 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-[(4E)-4-(naphthalen-1-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53294498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).