3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid

C17H14N6O2S — CID 67337073

IUPAC3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc3sc(NCCc4cnccn4)nn23)c1
InChIInChI=1S/C17H14N6O2S/c24-15(25)12-3-1-2-11(8-12)14-10-21-17-23(14)22-16(26-17)20-5-4-13-9-18-6-7-19-13/h1-3,6-10H,4-5H2,(H,20,22)(H,24,25)
InChIKeyYKXHTEHVFNYIJO-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.60
Rot. Bonds6

About 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid

3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid (PubChem CID 67337073) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid
PubChem CID67337073
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc3sc(NCCc4cnccn4)nn23)c1
InChIInChI=1S/C17H14N6O2S/c24-15(25)12-3-1-2-11(8-12)14-10-21-17-23(14)22-16(26-17)20-5-4-13-9-18-6-7-19-13/h1-3,6-10H,4-5H2,(H,20,22)(H,24,25)
InChIKeyYKXHTEHVFNYIJO-UHFFFAOYSA-N
XLogP2.60
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid (CID 67337073) is 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2cnc3sc(NCCc4cnccn4)nn23)c1.
What is the InChIKey of 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid?
The InChIKey is YKXHTEHVFNYIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c24-15(25)12-3-1-2-11(8-12)14-10-21-17-23(14)22-16(26-17)20-5-4-13-9-18-6-7-19-13/h1-3,6-10H,4-5H2,(H,20,22)(H,24,25).
What are the key properties of 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid?
3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid has a molecular weight of 366.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]benzoic acid is sourced from PubChem (CID 67337073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).