2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one

C11H11N3O3S — CID 141162961

IUPAC2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one
SMILESCS(=O)(=O)c1ccc(C=C2N=C(N)NC2=O)cc1
InChIInChI=1S/C11H11N3O3S/c1-18(16,17)8-4-2-7(3-5-8)6-9-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15)
InChIKeyQWYJTMDEELCGLZ-UHFFFAOYSA-N
MW265.29 g/mol
LogP-0.12
Rot. Bonds2

About 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one

2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one (PubChem CID 141162961) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one
PubChem CID141162961
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one
SMILESCS(=O)(=O)c1ccc(C=C2N=C(N)NC2=O)cc1
InChIInChI=1S/C11H11N3O3S/c1-18(16,17)8-4-2-7(3-5-8)6-9-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15)
InChIKeyQWYJTMDEELCGLZ-UHFFFAOYSA-N
XLogP-0.12
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one?
The IUPAC name of 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one (CID 141162961) is 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one.
What is the SMILES notation for 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one?
The canonical SMILES for 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one is CS(=O)(=O)c1ccc(C=C2N=C(N)NC2=O)cc1.
What is the InChIKey of 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one?
The InChIKey is QWYJTMDEELCGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-18(16,17)8-4-2-7(3-5-8)6-9-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15).
What are the key properties of 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one?
2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one has a molecular weight of 265.29 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-methylsulfonylphenyl)methylidene]-1H-imidazol-5-one is sourced from PubChem (CID 141162961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).