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

C28H22N4O6S — CID 53290165

IUPAC3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3-c3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H22N4O6S/c1-36-21-12-8-18(9-13-21)16-23-26(34)31(19-6-4-3-5-7-19)28(29-23)39-17-24(33)25-27(35)38-30-32(25)20-10-14-22(37-2)15-11-20/h3-16H,17H2,1-2H3/b23-16+
InChIKeyRTFWLLZNXFEZBW-XQNSMLJCSA-N
MW542.57 g/mol
LogP3.40
Rot. Bonds8

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

3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (PubChem CID 53290165) has the molecular formula C28H22N4O6S and a molecular weight of 542.57 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
PubChem CID53290165
Molecular FormulaC28H22N4O6S
Molecular Weight542.57 g/mol
Exact Mass542.13
IUPAC Name3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3-c3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C28H22N4O6S/c1-36-21-12-8-18(9-13-21)16-23-26(34)31(19-6-4-3-5-7-19)28(29-23)39-17-24(33)25-27(35)38-30-32(25)20-10-14-22(37-2)15-11-20/h3-16H,17H2,1-2H3/b23-16+
InChIKeyRTFWLLZNXFEZBW-XQNSMLJCSA-N
XLogP3.40
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate (CID 53290165) is 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is COc1ccc(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3-c3ccc(OC)cc3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
The InChIKey is RTFWLLZNXFEZBW-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H22N4O6S/c1-36-21-12-8-18(9-13-21)16-23-26(34)31(19-6-4-3-5-7-19)28(29-23)39-17-24(33)25-27(35)38-30-32(25)20-10-14-22(37-2)15-11-20/h3-16H,17H2,1-2H3/b23-16+.
What are the key properties of 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate has a molecular weight of 542.57 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[2-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).