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

C13H8N2O2S — CID 854757

IUPAC2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1-c1nc2ccccc2s1
InChIInChI=1S/C13H8N2O2S/c16-13(17)8-4-3-7-14-11(8)12-15-9-5-1-2-6-10(9)18-12/h1-7H,(H,16,17)
InChIKeyVSVBCUFEFFICAZ-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.06
Rot. Bonds2

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

2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid (PubChem CID 854757) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid
PubChem CID854757
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1-c1nc2ccccc2s1
InChIInChI=1S/C13H8N2O2S/c16-13(17)8-4-3-7-14-11(8)12-15-9-5-1-2-6-10(9)18-12/h1-7H,(H,16,17)
InChIKeyVSVBCUFEFFICAZ-UHFFFAOYSA-N
XLogP3.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-Benzothiazol-2-yl)pyrazine-2-carboxylic acid
CID 2049792
Thieno[2,3-b]pyrazine-6-carboxylic acid
CID 7164578
2-(1,3-Thiazol-4-yl)pyridine-4-carboxylic acid
CID 96617507
2-(2-Methyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
CID 96608360
2-(1,3-Benzothiazol-2-yl)pyridine-3-carboxamide
CID 4908266
1-[2-[5-(Hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
CID 156596244
2-(2-Pyridinyl)-5-benzothiazoleacetic acid
CID 206355
Thieno[2,3-b]pyridine-5-carboxylic acid
CID 14025921
Thieno(3,2-b)pyridine-6-carboxylic acid
CID 14025922
[1,3]Thiazolo[5,4-b]pyridine-6-carboxylic acid
CID 21873699
Thieno(3,2-b)pyridine-3-carboxylic acid
CID 66520716
8-Carboxy-2-phenyl[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olate
CID 16456878

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid (CID 854757) is 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid?
The InChIKey is VSVBCUFEFFICAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-13(17)8-4-3-7-14-11(8)12-15-9-5-1-2-6-10(9)18-12/h1-7H,(H,16,17).
What are the key properties of 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid?
2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid has a molecular weight of 256.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 854757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).