4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate

C23H20N4O5S — CID 53290814

IUPAC4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCCOc1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H20N4O5S/c1-3-31-17-11-9-15(10-12-17)13-18-21(29)27(16-7-5-4-6-8-16)23(24-18)33-14-19(28)20-22(30)32-25-26(20)2/h4-13H,3,14H2,1-2H3/b18-13+
InChIKeyWUYOXPCBAUQVQD-QGOAFFKASA-N
MW464.50 g/mol
LogP2.33
Rot. Bonds7

About 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53290814) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53290814
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCCOc1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H20N4O5S/c1-3-31-17-11-9-15(10-12-17)13-18-21(29)27(16-7-5-4-6-8-16)23(24-18)33-14-19(28)20-22(30)32-25-26(20)2/h4-13H,3,14H2,1-2H3/b18-13+
InChIKeyWUYOXPCBAUQVQD-QGOAFFKASA-N
XLogP2.33
TPSA111.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290231
4-[2-[(4E)-4-[(2-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290858
4-[2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291014
4-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290133
4-[2-[(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290135
3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53290165
3-(4-Methoxyphenyl)-4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53290169
4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290177
4-[2-(3-Ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290179
4-[2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290191
3-(4-methoxyphenyl)-4-[2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
CID 53290219
4-[2-[(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290221

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate (CID 53290814) is 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate is CCOc1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is WUYOXPCBAUQVQD-QGOAFFKASA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-3-31-17-11-9-15(10-12-17)13-18-21(29)27(16-7-5-4-6-8-16)23(24-18)33-14-19(28)20-22(30)32-25-26(20)2/h4-13H,3,14H2,1-2H3/b18-13+.
What are the key properties of 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 464.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(4-ethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).