2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid

C15H17IN2O2S — CID 81344246

IUPAC2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1-c1ccc(I)cc1
InChIInChI=1S/C15H17IN2O2S/c1-15(2,3)12-8-17-14(21-9-13(19)20)18(12)11-6-4-10(16)5-7-11/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyIVWUEOIHBSHZDB-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.95
Rot. Bonds4

About 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81344246) has the molecular formula C15H17IN2O2S and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81344246
Molecular FormulaC15H17IN2O2S
Molecular Weight416.28 g/mol
Exact Mass416.01
IUPAC Name2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1-c1ccc(I)cc1
InChIInChI=1S/C15H17IN2O2S/c1-15(2,3)12-8-17-14(21-9-13(19)20)18(12)11-6-4-10(16)5-7-11/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyIVWUEOIHBSHZDB-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid
CID 107589447
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 103463512
2-[1-(4-iodophenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79271520
2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81344436
2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
CID 83018810
2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337294
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722
2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 106897321
2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
CID 81337003
2-[1-[4-(dimethylamino)phenyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344552
2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64864737

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid (CID 81344246) is 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1-c1ccc(I)cc1.
What is the InChIKey of 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is IVWUEOIHBSHZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O2S/c1-15(2,3)12-8-17-14(21-9-13(19)20)18(12)11-6-4-10(16)5-7-11/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 416.28 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).