2-[({2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-oxazol-4-yl}methyl)sulfanyl]pyridin-1-ium-1-olate|2-[({2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-oxazol-4-yl}methyl)sulfany...

General Information

Structure

Molecular Formula

C₁₉H₁₃Cl₂N₃O₃S

Molecular Mass

434.29582

Exact Mass

433.00546765

Charge

InChI

InChI=1S/C19H13Cl2N3O3S/c1-11-16(18(23-27-11)17-13(20)5-4-6-14(17)21)19-22-12(9-26-19)10-28-15-7-2-3-8-24(15)25/h2-9H,10H2,1H3

InChIKey

YSWPMGJIIPZEJY-UHFFFAOYSA-N

Canonic Smiles

Cc1onc(c1c1occ(n1)CSc1cccc[n+]1[O-])c1c(Cl)cccc1Cl

Isomeric Smiles

n1c(c2c(cccc2Cl)Cl)c(c(o1)C)c1nc(co1)CSc1[n+](cccc1)[O-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.9970548

LogD (pH = 7.4)

3.997056

Log P

3.997056

Molar Refractivity

120.5858

Polarizability

43.167503

Polar Surface Area

77.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

2-[({2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-oxazol-4-yl}methyl)sulfanyl]pyridin-1-ium-1-olate

IUPAC name

2-[({2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3-oxazol-4-yl}methyl)sulfanyl]pyridin-1-ium-1-olate

Synonyms

2-[({2-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-1,3-oxazol-4-yl}methyl)thio]pyridinium-1-olate

Names and Identifiers

Registration numbers

MDL Number

MFCD01934724

PubChem SID

162073431

PubChem CID

2798443

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:86315