2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C13H17N3O3S — CID 106376072

IUPAC2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(Cn2c(CC)cnc2SCC(=O)O)o1
InChIInChI=1S/C13H17N3O3S/c1-3-9-5-15-13(20-8-12(17)18)16(9)7-11-14-6-10(4-2)19-11/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyCAHMUHHYNWBVSA-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.22
Rot. Bonds7

About 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 106376072) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID106376072
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(Cn2c(CC)cnc2SCC(=O)O)o1
InChIInChI=1S/C13H17N3O3S/c1-3-9-5-15-13(20-8-12(17)18)16(9)7-11-14-6-10(4-2)19-11/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyCAHMUHHYNWBVSA-UHFFFAOYSA-N
XLogP2.22
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-ethyl-4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106374593
2-[[4-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106374584
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337581
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577
2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 115991383
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337418
2-[1-[(2,4-difluorophenyl)methyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81344371
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336568
2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 82944217
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81345227

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 106376072) is 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is CCc1cnc(Cn2c(CC)cnc2SCC(=O)O)o1.
What is the InChIKey of 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is CAHMUHHYNWBVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-9-5-15-13(20-8-12(17)18)16(9)7-11-14-6-10(4-2)19-11/h5-6H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106376072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).