2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid

C11H8ClFN2O2S — CID 107367987

IUPAC2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H8ClFN2O2S/c12-7-3-8(13)5-9(4-7)15-2-1-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKeyYIXJZSAMIIGTQR-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.84
Rot. Bonds4

About 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 107367987) has the molecular formula C11H8ClFN2O2S and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID107367987
Molecular FormulaC11H8ClFN2O2S
Molecular Weight286.72 g/mol
Exact Mass286.00
IUPAC Name2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H8ClFN2O2S/c12-7-3-8(13)5-9(4-7)15-2-1-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17)
InChIKeyYIXJZSAMIIGTQR-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[1-(5-chloro-2-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 43438544
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 107575719
2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063549
2-[1-(2-bromo-5-chlorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81279832
2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107607136
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107791452
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 82131580
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063379
2-[1-(5-chloroquinolin-8-yl)imidazol-2-yl]sulfanylacetic acid
CID 116785050

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid (CID 107367987) is 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is YIXJZSAMIIGTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2S/c12-7-3-8(13)5-9(4-7)15-2-1-14-11(15)18-6-10(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 286.72 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 107367987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).