2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid

C13H12ClFN2O2S — CID 81337097

IUPAC2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(Cc2ccc(F)c(Cl)c2)c(SCC(=O)O)n1
InChIInChI=1S/C13H12ClFN2O2S/c1-8-5-17(13(16-8)20-7-12(18)19)6-9-2-3-11(15)10(14)4-9/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyCNUPDZWUXZSJEB-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.21
Rot. Bonds5

About 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337097) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337097
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(Cc2ccc(F)c(Cl)c2)c(SCC(=O)O)n1
InChIInChI=1S/C13H12ClFN2O2S/c1-8-5-17(13(16-8)20-7-12(18)19)6-9-2-3-11(15)10(14)4-9/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyCNUPDZWUXZSJEB-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[1-[(2-ethylphenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343616
2-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336473
1-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propan-2-ylimidazol-2-amine
CID 106570211
2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337072
2-[4-methyl-1-(2,3,4-trifluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337694
2-[1-(2-bromo-4-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343540
2-[[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018417
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005
2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114128574
2-[1-(3-chlorophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81335869
2-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29064993

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81337097) is 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(Cc2ccc(F)c(Cl)c2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is CNUPDZWUXZSJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c1-8-5-17(13(16-8)20-7-12(18)19)6-9-2-3-11(15)10(14)4-9/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 314.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).