1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid

C11H9IN2O2S — CID 154458917

IUPAC1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)cn1-c1ccc(I)cc1
InChIInChI=1S/C11H9IN2O2S/c1-17-11-13-9(10(15)16)6-14(11)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16)
InChIKeyKTDPHYASGZNITJ-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.90
Rot. Bonds3

About 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid

1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid (PubChem CID 154458917) has the molecular formula C11H9IN2O2S and a molecular weight of 360.18 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid
PubChem CID154458917
Molecular FormulaC11H9IN2O2S
Molecular Weight360.18 g/mol
Exact Mass359.94
IUPAC Name1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)cn1-c1ccc(I)cc1
InChIInChI=1S/C11H9IN2O2S/c1-17-11-13-9(10(15)16)6-14(11)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16)
InChIKeyKTDPHYASGZNITJ-UHFFFAOYSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid?
The IUPAC name of 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid (CID 154458917) is 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid is CSc1nc(C(=O)O)cn1-c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid?
The InChIKey is KTDPHYASGZNITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O2S/c1-17-11-13-9(10(15)16)6-14(11)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16).
What are the key properties of 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid?
1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-methylsulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 154458917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).