CAS 246020-85-9|2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile|2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile|2-chloro-6-methyl-5-(2-methyl-1,3-thiazo...

General Information

Structure

Molecular Formula

C₁₁H₈ClN₃S

Molecular Mass

249.71932

Exact Mass

249.01274595

Charge

InChI

InChI=1S/C11H8ClN3S/c1-6-9(10-5-16-7(2)15-10)3-8(4-13)11(12)14-6/h3,5H,1-2H3

InChIKey

WTHYDGPBYTXJCS-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cc(c2csc(n2)C)c(nc1Cl)C

Isomeric Smiles

n1c(C)scc1c1c(nc(c(c1)C#N)Cl)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.3817909

LogD (pH = 7.4)

2.3821898

Log P

2.3821948

Molar Refractivity

64.4936

Polarizability

25.466864

Polar Surface Area

49.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile

IUPAC name

2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyridine-3-carbonitrile

Synonyms

2-chloro-6-methyl-5-(2-methyl-1,3-thiazol-4-yl)nicotinonitrile

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• PubChem SID

• PubChem CID

• MDL Number

• CAS Number

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:79320