2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid

C11H14N4O2S — CID 81336550

IUPAC2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCn1ccnc1
InChIInChI=1S/C11H14N4O2S/c1-9-6-13-11(18-7-10(16)17)15(9)5-4-14-3-2-12-8-14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyPWUVISXZMWDHSQ-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.26
Rot. Bonds6

About 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336550) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336550
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCn1ccnc1
InChIInChI=1S/C11H14N4O2S/c1-9-6-13-11(18-7-10(16)17)15(9)5-4-14-3-2-12-8-14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyPWUVISXZMWDHSQ-UHFFFAOYSA-N
XLogP1.26
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81345227
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[1-(2-imidazol-1-ylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336459
2-[5-methyl-1-(2-piperidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337239
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817
2-[1-[2-(2-methoxyethoxy)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336818
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413
2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337385
2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54958675

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid (CID 81336550) is 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1CCn1ccnc1.
What is the InChIKey of 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PWUVISXZMWDHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-9-6-13-11(18-7-10(16)17)15(9)5-4-14-3-2-12-8-14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 266.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).