2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid

C11H8ClIN2O2S — CID 107607136

IUPAC2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1ccc(I)cc1Cl
InChIInChI=1S/C11H8ClIN2O2S/c12-8-5-7(13)1-2-9(8)15-4-3-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKeyLFGBPVNMVMAEGL-UHFFFAOYSA-N
MW394.62 g/mol
LogP3.31
Rot. Bonds4

About 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 107607136) has the molecular formula C11H8ClIN2O2S and a molecular weight of 394.62 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID107607136
Molecular FormulaC11H8ClIN2O2S
Molecular Weight394.62 g/mol
Exact Mass393.90
IUPAC Name2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1ccc(I)cc1Cl
InChIInChI=1S/C11H8ClIN2O2S/c12-8-5-7(13)1-2-9(8)15-4-3-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKeyLFGBPVNMVMAEGL-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.62
LogP ≤ 53.31
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-[1-(5-chloroquinolin-8-yl)imidazol-2-yl]sulfanylacetic acid
CID 116785050
2-[1-(5-chloro-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 43438544
2-[1-(2-bromo-5-chlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81279832
2-[[4-(2-chloro-4-iodophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107607153
2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107367987
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
2-(1-quinolin-5-ylimidazol-2-yl)sulfanylacetic acid
CID 29063446
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063379
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[[5-amino-4-(2-chloro-5-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114261381
2-[1-(2-chloro-4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403107

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid (CID 107607136) is 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1-c1ccc(I)cc1Cl.
What is the InChIKey of 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is LFGBPVNMVMAEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN2O2S/c12-8-5-7(13)1-2-9(8)15-4-3-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 394.62 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107607136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).