2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid

C13H8N2O2S — CID 39105580

IUPAC2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccnc3)sc2c1
InChIInChI=1S/C13H8N2O2S/c16-13(17)8-3-4-10-11(6-8)18-12(15-10)9-2-1-5-14-7-9/h1-7H,(H,16,17)
InChIKeyUHIBQWZQOJOJRY-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.06
Rot. Bonds2

About 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid

2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 39105580) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
PubChem CID39105580
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccnc3)sc2c1
InChIInChI=1S/C13H8N2O2S/c16-13(17)8-3-4-10-11(6-8)18-12(15-10)9-2-1-5-14-7-9/h1-7H,(H,16,17)
InChIKeyUHIBQWZQOJOJRY-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

Analyze 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470209
4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid
CID 89482235
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
6-pyridin-2-yl-2-pyridin-3-yl-[1,3]thiazolo[4,5-c]pyridine
CID 121378342
3-pyridin-3-ylbenzoic acid
CID 2795575
tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-benzothiazol-6-yl)carbamate
CID 150876946
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
2-(3,4-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470320
3,4-dipyridin-3-ylbenzoic acid
CID 46316417
2-(5-bromothiophen-3-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107970768
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid (CID 39105580) is 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3cccnc3)sc2c1.
What is the InChIKey of 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is UHIBQWZQOJOJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-13(17)8-3-4-10-11(6-8)18-12(15-10)9-2-1-5-14-7-9/h1-7H,(H,16,17).
What are the key properties of 2-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid?
2-pyridin-3-yl-1,3-benzothiazole-6-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-pyridin-3-yl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 39105580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).