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

C15H19N3O2S — CID 64864936

IUPAC2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1C(C)c1ccccn1
InChIInChI=1S/C15H19N3O2S/c1-10(2)13-8-17-15(21-9-14(19)20)18(13)11(3)12-6-4-5-7-16-12/h4-8,10-11H,9H2,1-3H3,(H,19,20)
InChIKeyPLROECWGKSBGPF-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.19
Rot. Bonds6

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

2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 64864936) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID64864936
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1C(C)c1ccccn1
InChIInChI=1S/C15H19N3O2S/c1-10(2)13-8-17-15(21-9-14(19)20)18(13)11(3)12-6-4-5-7-16-12/h4-8,10-11H,9H2,1-3H3,(H,19,20)
InChIKeyPLROECWGKSBGPF-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-propyl-4-(1-pyridin-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43524503
2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106389458
2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863206
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-[1-(2-fluorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863194
2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337566
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[1-(3-methylpentan-3-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106330569
2-[1-(2,3-dichlorophenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863004
2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337058
2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865339
2-[1-(3,4-dimethylphenyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64864737

Frequently Asked Questions

What is the IUPAC name of 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid (CID 64864936) is 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1C(C)c1ccccn1.
What is the InChIKey of 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is PLROECWGKSBGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10(2)13-8-17-15(21-9-14(19)20)18(13)11(3)12-6-4-5-7-16-12/h4-8,10-11H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 305.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64864936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).