3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid

C12H7N3O2S — CID 2049792

IUPAC3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C12H7N3O2S/c16-12(17)10-9(13-5-6-14-10)11-15-7-3-1-2-4-8(7)18-11/h1-6H,(H,16,17)
InChIKeyUSRGJJFGYCZTPY-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.45
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid

3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid (PubChem CID 2049792) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid
PubChem CID2049792
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C12H7N3O2S/c16-12(17)10-9(13-5-6-14-10)11-15-7-3-1-2-4-8(7)18-11/h1-6H,(H,16,17)
InChIKeyUSRGJJFGYCZTPY-UHFFFAOYSA-N
XLogP2.45
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid (CID 2049792) is 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid?
The InChIKey is USRGJJFGYCZTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c16-12(17)10-9(13-5-6-14-10)11-15-7-3-1-2-4-8(7)18-11/h1-6H,(H,16,17).
What are the key properties of 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid?
3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 2049792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).