4-(1-Ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-thiazol-2-ylamine|4-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine|4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine

General Information

Structure

Molecular Formula

C₁₁H₁₅N₃S

Molecular Mass

221.3219

Exact Mass

221.0986685

Charge

InChI

InChI=1S/C11H15N3S/c1-4-14-7(2)5-9(8(14)3)10-6-15-11(12)13-10/h5-6H,4H2,1-3H3,(H2,12,13)

InChIKey

WZPVRKLXVPDCRB-UHFFFAOYSA-N

Canonic Smiles

CCn1c(C)cc(c1C)c1csc(n1)N

Isomeric Smiles

c1(c(n(c(c1)C)CC)C)c1nc(sc1)N

Calculated Properties

JChem

Acid pKa

16.669794

H Acceptors

H Donor

LogD (pH = 5.5)

2.5662558

LogD (pH = 7.4)

2.579754

Log P

2.579929

Molar Refractivity

64.9078

Polarizability

25.018942

Polar Surface Area

43.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine

Synonyms

4-(1-Ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-thiazol-2-ylamine

IUPAC Traditional name

4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine

Names and Identifiers

Registration numbers

PubChem CID

6497122

PubChem SID

160994712

MDL Number

MFCD07400633

Registration numbers

Properties

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

MSDS Link

Download link

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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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 name

• Synonyms

• IUPAC Traditional name

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:31405