2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid

C13H12N2O2S — CID 82132812

IUPAC2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C13H12N2O2S/c16-13(17)9-1-2-10-11(7-9)18-12(15-10)8-3-5-14-6-4-8/h3-6,9H,1-2,7H2,(H,16,17)
InChIKeyJIWZCNYIYKKFPN-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.39
Rot. Bonds2

About 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid

2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 82132812) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
PubChem CID82132812
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C13H12N2O2S/c16-13(17)9-1-2-10-11(7-9)18-12(15-10)8-3-5-14-6-4-8/h3-6,9H,1-2,7H2,(H,16,17)
InChIKeyJIWZCNYIYKKFPN-UHFFFAOYSA-N
XLogP2.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134924
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134562
N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
N-(4-cyanophenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203517
(2-ethylpiperidin-1-yl)-(2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203448
2-(2-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134970
N-(5-methyl-1,2-oxazol-3-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203522
N-(1,3-benzodioxol-5-yl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203510
N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203402
N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203482
2-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134922

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid (CID 82132812) is 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is O=C(O)C1CCc2nc(-c3ccncc3)sc2C1.
What is the InChIKey of 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is JIWZCNYIYKKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-13(17)9-1-2-10-11(7-9)18-12(15-10)8-3-5-14-6-4-8/h3-6,9H,1-2,7H2,(H,16,17).
What are the key properties of 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid?
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 82132812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).