2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C12H10FIN2O2S — CID 81343102

IUPAC2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(F)cc2I)c(SCC(=O)O)n1
InChIInChI=1S/C12H10FIN2O2S/c1-7-5-16(12(15-7)19-6-11(17)18)10-3-2-8(13)4-9(10)14/h2-5H,6H2,1H3,(H,17,18)
InChIKeyRMFZSFSYFGXLJX-UHFFFAOYSA-N
MW392.19 g/mol
LogP3.10
Rot. Bonds4

About 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81343102) has the molecular formula C12H10FIN2O2S and a molecular weight of 392.19 g/mol. Its IUPAC name is 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81343102
Molecular FormulaC12H10FIN2O2S
Molecular Weight392.19 g/mol
Exact Mass391.95
IUPAC Name2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(-c2ccc(F)cc2I)c(SCC(=O)O)n1
InChIInChI=1S/C12H10FIN2O2S/c1-7-5-16(12(15-7)19-6-11(17)18)10-3-2-8(13)4-9(10)14/h2-5H,6H2,1H3,(H,17,18)
InChIKeyRMFZSFSYFGXLJX-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 53.10
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-(2-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961785
N-hydroxy-2-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 16194795
(1-Ethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 720898
methyl 4-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]butanoate
CID 3849132
2-{[1-(2,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961787
2-{[1-(3,4-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961713
2-({1-[4-(propan-2-yl)phenyl]-1H-imidazol-2-yl}sulfanyl)acetic acid
CID 4961804
2-[(1-propyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
CID 807738
N-(2,5-difluorophenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 4612470
2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961783
2-{[1-(2,4-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961784
2-{[1-(2,3-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 4961786

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81343102) is 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(-c2ccc(F)cc2I)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is RMFZSFSYFGXLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FIN2O2S/c1-7-5-16(12(15-7)19-6-11(17)18)10-3-2-8(13)4-9(10)14/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 392.19 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81343102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).