(3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate

C23H20N4O5S — CID 136577497

IUPAC(3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate
SMILESCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C23H20N4O5S/c1-3-26-12-13-27(14-26)21-20(22(29)18-6-4-5-7-19(18)23(21)30)25-33(31,32)17-10-8-16(9-11-17)24-15(2)28/h4-14H,3H2,1-2H3,(H-,24,25,28,30)
InChIKeyWJOYTEOPPOPLRU-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.47
Rot. Bonds5

About (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate

(3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate (PubChem CID 136577497) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate.

Molecular Properties

Compound Name(3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate
PubChem CID136577497
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name(3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate
SMILESCC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C23H20N4O5S/c1-3-26-12-13-27(14-26)21-20(22(29)18-6-4-5-7-19(18)23(21)30)25-33(31,32)17-10-8-16(9-11-17)24-15(2)28/h4-14H,3H2,1-2H3,(H-,24,25,28,30)
InChIKeyWJOYTEOPPOPLRU-UHFFFAOYSA-N
XLogP1.47
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate?
The IUPAC name of (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate (CID 136577497) is (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate.
What is the SMILES notation for (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate?
The canonical SMILES for (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate is CC[n+]1ccn(C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate?
The InChIKey is WJOYTEOPPOPLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-3-26-12-13-27(14-26)21-20(22(29)18-6-4-5-7-19(18)23(21)30)25-33(31,32)17-10-8-16(9-11-17)24-15(2)28/h4-14H,3H2,1-2H3,(H-,24,25,28,30).
What are the key properties of (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate?
(3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate has a molecular weight of 464.50 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(4-acetamidophenyl)sulfonylimino-2-(3-ethylimidazol-3-ium-1-yl)-4-oxonaphthalen-1-olate is sourced from PubChem (CID 136577497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).