2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid|2-(benzo[d][1,3]dioxol-5-yloxy)-4-methylthiazole-5-carboxylic acid|2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carbo...

General Information

Structure

Molecular Formula

C₁₂H₉NO₅S

Molecular Mass

279.26856

Exact Mass

279.02014339

Charge

InChI

InChI=1S/C12H9NO5S/c1-6-10(11(14)15)19-12(13-6)18-7-2-3-8-9(4-7)17-5-16-8/h2-4H,5H2,1H3,(H,14,15)

InChIKey

XWMCYILKSZFGBP-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1sc(nc1C)Oc1ccc2c(c1)OCO2

Isomeric Smiles

c1(sc(nc1C)Oc1cc2c(OCO2)cc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.063804

H Acceptors

H Donor

LogD (pH = 5.5)

-0.04290069

LogD (pH = 7.4)

-1.1053101

Log P

2.3612018

Molar Refractivity

64.3792

Polarizability

25.201752

Polar Surface Area

77.88

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid

Synonyms

2-(benzo[d][1,3]dioxol-5-yloxy)-4-methylthiazole-5-carboxylic acid

IUPAC Traditional name

2-(2H-1,3-benzodioxol-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

162217480

PubChem CID

38999848

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:123127