CAS 116247-03-1|2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid|2-Pyridin-3-yl-4,5-dihydro-thiazole-4-carboxylic acid|2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid|4,5-Dihy...

General Information

Structure

Molecular Formula

C₉H₈N₂O₂S

Molecular Mass

208.23702

Exact Mass

208.03064851

Charge

InChI

InChI=1S/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-4,7H,5H2,(H,12,13)

InChIKey

LJGAQGZEJDQDAU-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1CSC(=N1)c1cccnc1

Isomeric Smiles

N1=C(SCC1C(=O)O)c1cnccc1

Calculated Properties

JChem

Acid pKa

3.115776

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3202826

LogD (pH = 7.4)

-2.6005125

Log P

-0.2362649

Molar Refractivity

53.24

Polarizability

20.419233

Polar Surface Area

62.55

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Synonyms

2-Pyridin-3-yl-4,5-dihydro-thiazole-4-carboxylic acid4,5-Dihydro-2-(pyridin-3-yl)-1,3-thiazole-4-carboxylic acid 97%4-Carboxy-4,5-dihydro-2-(pyridin-3-yl)-1,3-thiazole3-(4-Carboxy-4,5-dihydro-1,3-thiazol-2-yl)pyridine2-pyrid-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

IUPAC name

2-(pyridin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID