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

C12H19N3O2S — CID 81336575

IUPAC2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCN1CCCC1
InChIInChI=1S/C12H19N3O2S/c1-10-8-13-12(18-9-11(16)17)15(10)7-6-14-4-2-3-5-14/h8H,2-7,9H2,1H3,(H,16,17)
InChIKeyHBNBOLKWHHZKIK-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.46
Rot. Bonds6

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

2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336575) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336575
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCN1CCCC1
InChIInChI=1S/C12H19N3O2S/c1-10-8-13-12(18-9-11(16)17)15(10)7-6-14-4-2-3-5-14/h8H,2-7,9H2,1H3,(H,16,17)
InChIKeyHBNBOLKWHHZKIK-UHFFFAOYSA-N
XLogP1.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-Propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 64864945
2-[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 64865522
2-[5-Tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336944
2-[5-Ethyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336945
2-[4-Methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337033
2-[5-Methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337034
2-[5-Tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337101
2-[5-Ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337182
2-[4-Methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337183
2-[5-Methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337263
2-[4-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81342745
2-[5-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81342832

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid (CID 81336575) is 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1CCN1CCCC1.
What is the InChIKey of 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is HBNBOLKWHHZKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10-8-13-12(18-9-11(16)17)15(10)7-6-14-4-2-3-5-14/h8H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 269.37 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).