2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid

C15H17FN2O2S — CID 81344735

IUPAC2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C(C)Cc1ccc(F)cc1
InChIInChI=1S/C15H17FN2O2S/c1-10(7-12-3-5-13(16)6-4-12)18-11(2)8-17-15(18)21-9-14(19)20/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)
InChIKeyGWBWKDOFRXXCHL-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.31
Rot. Bonds6

About 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81344735) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81344735
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C(C)Cc1ccc(F)cc1
InChIInChI=1S/C15H17FN2O2S/c1-10(7-12-3-5-13(16)6-4-12)18-11(2)8-17-15(18)21-9-14(19)20/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)
InChIKeyGWBWKDOFRXXCHL-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991227
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-(1-heptan-2-yl-5-methylimidazol-2-yl)sulfanylacetic acid
CID 81337398
2-(5-methyl-1-octan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 81336633
2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337566
2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104639094
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[5-ethyl-1-(1-thiophen-3-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336894
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-(2-bromo-5-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 107638312
2-[1-(2-chloro-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337721

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81344735) is 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1C(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is GWBWKDOFRXXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-10(7-12-3-5-13(16)6-4-12)18-11(2)8-17-15(18)21-9-14(19)20/h3-6,8,10H,7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).