2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid

C15H19N3O2S — CID 81344436

IUPAC2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1Cc1ccccn1
InChIInChI=1S/C15H19N3O2S/c1-15(2,3)12-8-17-14(21-10-13(19)20)18(12)9-11-6-4-5-7-16-11/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyYIJMLSSRROWUIC-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.80
Rot. Bonds5

About 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81344436) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81344436
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1Cc1ccccn1
InChIInChI=1S/C15H19N3O2S/c1-15(2,3)12-8-17-14(21-10-13(19)20)18(12)9-11-6-4-5-7-16-11/h4-8H,9-10H2,1-3H3,(H,19,20)
InChIKeyYIJMLSSRROWUIC-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (CID 81344436) is 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1Cc1ccccn1.
What is the InChIKey of 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is YIJMLSSRROWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-15(2,3)12-8-17-14(21-10-13(19)20)18(12)9-11-6-4-5-7-16-11/h4-8H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 305.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81344436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).