4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one

C22H19N4O5S+ — CID 53290727

IUPAC4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)c3c(=O)o[nH][n+]3C)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H18N4O5S/c1-25-19(21(29)31-24-25)18(27)13-32-22-23-17(12-14-8-10-16(30-2)11-9-14)20(28)26(22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/p+1/b17-12+
InChIKeyDQYKRTWHOYVTGG-SFQUDFHCSA-O
MW451.48 g/mol
LogP2.16
Rot. Bonds6

About 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one

4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53290727) has the molecular formula C22H19N4O5S+ and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
PubChem CID53290727
Molecular FormulaC22H19N4O5S+
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)c3c(=O)o[nH][n+]3C)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H18N4O5S/c1-25-19(21(29)31-24-25)18(27)13-32-22-23-17(12-14-8-10-16(30-2)11-9-14)20(28)26(22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/p+1/b17-12+
InChIKeyDQYKRTWHOYVTGG-SFQUDFHCSA-O
XLogP2.16
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290695
3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-2H-oxadiazol-3-ium-5-one
CID 53291027
4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290771
4-[2-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53290755
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 12005157
4-[2-[(4E)-4-[(3-methylphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290647
4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290971
2-[(4E)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570194
3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53291024
5-[(4-fluorophenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one
CID 3409383

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53290727) is 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one is COc1ccc(/C=C2/N=C(SCC(=O)c3c(=O)o[nH][n+]3C)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is DQYKRTWHOYVTGG-SFQUDFHCSA-O. The full InChI is InChI=1S/C22H18N4O5S/c1-25-19(21(29)31-24-25)18(27)13-32-22-23-17(12-14-8-10-16(30-2)11-9-14)20(28)26(22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/p+1/b17-12+.
What are the key properties of 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one?
4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 451.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).