(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C19H15FN2O3S — CID 16548538

IUPAC(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)Oc2ccc(C(C)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O3S/c1-12(23)13-3-9-16(10-4-13)25-18(24)17-11-21-19(26-2)22(17)15-7-5-14(20)6-8-15/h3-11H,1-2H3
InChIKeyGERFXYWFXHQABB-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.16
Rot. Bonds5

About (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 16548538) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID16548538
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Name(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)Oc2ccc(C(C)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O3S/c1-12(23)13-3-9-16(10-4-13)25-18(24)17-11-21-19(26-2)22(17)15-7-5-14(20)6-8-15/h3-11H,1-2H3
InChIKeyGERFXYWFXHQABB-UHFFFAOYSA-N
XLogP4.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate 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 (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 16548538) is (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)Oc2ccc(C(C)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is GERFXYWFXHQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c1-12(23)13-3-9-16(10-4-13)25-18(24)17-11-21-19(26-2)22(17)15-7-5-14(20)6-8-15/h3-11H,1-2H3.
What are the key properties of (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
(4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 16548538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).