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

C23H20N4O6S — CID 53290812

IUPAC4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(OC)c(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C23H20N4O6S/c1-26-20(22(30)33-25-26)18(28)13-34-23-24-17(21(29)27(23)15-7-5-4-6-8-15)12-14-11-16(31-2)9-10-19(14)32-3/h4-12H,13H2,1-3H3/b17-12+
InChIKeyZJNHGIGNKWTFCD-SFQUDFHCSA-N
MW480.50 g/mol
LogP1.95
Rot. Bonds7

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

4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53290812) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53290812
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Name4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCOc1ccc(OC)c(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C23H20N4O6S/c1-26-20(22(30)33-25-26)18(28)13-34-23-24-17(21(29)27(23)15-7-5-4-6-8-15)12-14-11-16(31-2)9-10-19(14)32-3/h4-12H,13H2,1-3H3/b17-12+
InChIKeyZJNHGIGNKWTFCD-SFQUDFHCSA-N
XLogP1.95
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 51.95
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 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate (CID 53290812) is 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate is COc1ccc(OC)c(/C=C2/N=C(SCC(=O)c3c([O-])on[n+]3C)N(c3ccccc3)C2=O)c1.
What is the InChIKey of 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is ZJNHGIGNKWTFCD-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-26-20(22(30)33-25-26)18(28)13-34-23-24-17(21(29)27(23)15-7-5-4-6-8-15)12-14-11-16(31-2)9-10-19(14)32-3/h4-12H,13H2,1-3H3/b17-12+.
What are the key properties of 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 480.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).