2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid

C13H15N3O2S — CID 81337181

IUPAC2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(Cn2c(C)cnc2SCC(=O)O)cn1
InChIInChI=1S/C13H15N3O2S/c1-9-3-4-11(6-14-9)7-16-10(2)5-15-13(16)19-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyUJSIRVHKJGBPES-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.12
Rot. Bonds5

About 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337181) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81337181
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(Cn2c(C)cnc2SCC(=O)O)cn1
InChIInChI=1S/C13H15N3O2S/c1-9-3-4-11(6-14-9)7-16-10(2)5-15-13(16)19-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyUJSIRVHKJGBPES-UHFFFAOYSA-N
XLogP2.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 81337181) is 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid is Cc1ccc(Cn2c(C)cnc2SCC(=O)O)cn1.
What is the InChIKey of 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is UJSIRVHKJGBPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-3-4-11(6-14-9)7-16-10(2)5-15-13(16)19-8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 277.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).