2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid

C12H14N2O3S — CID 81336616

IUPAC2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C(C)c2ccco2)c(SCC(=O)O)n1
InChIInChI=1S/C12H14N2O3S/c1-8-6-14(9(2)10-4-3-5-17-10)12(13-8)18-7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeyRDICSAOXGOWKEM-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.57
Rot. Bonds5

About 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336616) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336616
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C(C)c2ccco2)c(SCC(=O)O)n1
InChIInChI=1S/C12H14N2O3S/c1-8-6-14(9(2)10-4-3-5-17-10)12(13-8)18-7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeyRDICSAOXGOWKEM-UHFFFAOYSA-N
XLogP2.57
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337656
2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337138
2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336484
2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343001
2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43535809
2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336462
2-[1-[(2-ethylphenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343616
2-[1-(furan-2-yl)ethylsulfanyl]acetic acid
CID 14625064
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337072
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81336616) is 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(C(C)c2ccco2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is RDICSAOXGOWKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-6-14(9(2)10-4-3-5-17-10)12(13-8)18-7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 266.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).