3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid

C12H7N5O3S — CID 39044412

IUPAC3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C12H7N5O3S/c18-11(9-10(12(19)20)14-4-3-13-9)15-6-1-2-7-8(5-6)17-21-16-7/h1-5H,(H,15,18)(H,19,20)
InChIKeyBAAXXTGSXKCMID-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.43
Rot. Bonds3

About 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid

3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid (PubChem CID 39044412) has the molecular formula C12H7N5O3S and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid
PubChem CID39044412
Molecular FormulaC12H7N5O3S
Molecular Weight301.29 g/mol
Exact Mass301.03
IUPAC Name3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)Nc1ccc2nsnc2c1
InChIInChI=1S/C12H7N5O3S/c18-11(9-10(12(19)20)14-4-3-13-9)15-6-1-2-7-8(5-6)17-21-16-7/h1-5H,(H,15,18)(H,19,20)
InChIKeyBAAXXTGSXKCMID-UHFFFAOYSA-N
XLogP1.43
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-carboxy-4-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270975
3-[(3-hydroxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 739737
3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 56762340
N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide
CID 26823481
3-[(3-carboxypyrazine-2-carbonyl)amino]phenolate
CID 54684810
3-[(4-carbamoyl-3-chlorophenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 56762366
3-[(6-chloro-3-pyridinyl)carbamoyl]pyrazine-2-carboxylic acid
CID 39353282
3-[[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 23633123
N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274467
3-[[3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 56763143
3-[(3-methoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 20866755
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid (CID 39044412) is 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1C(=O)Nc1ccc2nsnc2c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid?
The InChIKey is BAAXXTGSXKCMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O3S/c18-11(9-10(12(19)20)14-4-3-13-9)15-6-1-2-7-8(5-6)17-21-16-7/h1-5H,(H,15,18)(H,19,20).
What are the key properties of 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid?
3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 39044412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).