3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid

C13H8N2O3S — CID 122654442

IUPAC3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1-c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C13H8N2O3S/c16-12(17)11-8(2-1-5-14-11)7-3-4-9-10(6-7)19-13(18)15-9/h1-6H,(H,15,18)(H,16,17)
InChIKeyFWQNXVKBGHPDKD-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.35
Rot. Bonds2

About 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid

3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid (PubChem CID 122654442) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid
PubChem CID122654442
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1-c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C13H8N2O3S/c16-12(17)11-8(2-1-5-14-11)7-3-4-9-10(6-7)19-13(18)15-9/h1-6H,(H,15,18)(H,16,17)
InChIKeyFWQNXVKBGHPDKD-UHFFFAOYSA-N
XLogP2.35
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzoylsulfanylpyridine-2-carboxylic acid
CID 12361733
3-[(4-Carbamoylbenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361747
3-[(4-Acetamidobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361748
3-[(4-Benzamidobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361749
3-{[4-(Dimethylamino)benzoyl]sulfanyl}pyridine-2-carboxylic acid
CID 12361750
5-[(4-Aminophenyl)methyl]pyridine-2-carboxylic acid
CID 20313014
5-(4-Acetamidophenyl)picolinic acid
CID 50998544
4-[[[2-(6-Phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]pyridine-2-carboxylic acid
CID 58470224
5-(4-Aminophenyl)pyridine-2-carboxylic acid
CID 66634496
3-(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)pyridine-2-carboxylic acid
CID 69955738
6-(pyridine-2-carbonyl)-3H-1,3-benzothiazol-2-one
CID 70035625
3-(2-Amino-4-carboxyphenyl)sulfanylpyridine-2-carboxylic acid
CID 70302442

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid (CID 122654442) is 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid is O=C(O)c1ncccc1-c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid?
The InChIKey is FWQNXVKBGHPDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-12(17)11-8(2-1-5-14-11)7-3-4-9-10(6-7)19-13(18)15-9/h1-6H,(H,15,18)(H,16,17).
What are the key properties of 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid?
3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-1,3-benzothiazol-6-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 122654442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).