5-amino-4-(1,3-benzothiazol-2-yl)-1-(prop-2-en-1-yl)-2,3-dihydro-1H-pyrrol-3-one|5-amino-4-(1,3-benzothiazol-2-yl)-1-(prop-2-en-1-yl)-2H-pyrrol-3-one|1-allyl-5-amino-4-(benzo[d]thiazol-2-yl)-1H-pyrr...

General Information

Structure

Molecular Formula

C₁₄H₁₃N₃OS

Molecular Mass

271.33752

Exact Mass

271.07793305

Charge

InChI

InChI=1S/C14H13N3OS/c1-2-7-17-8-10(18)12(13(17)15)14-16-9-5-3-4-6-11(9)19-14/h2-6H,1,7-8,15H2

InChIKey

LLSCSGKMQIUQJO-UHFFFAOYSA-N

Canonic Smiles

C=CCN1CC(=O)C(=C1N)c1nc2c(s1)cccc2

Isomeric Smiles

C1(=C(N(CC1=O)CC=C)N)c1nc2c(s1)cccc2

Calculated Properties

JChem

Acid pKa

4.8768396

H Acceptors

H Donor

LogD (pH = 5.5)

1.9757451

LogD (pH = 7.4)

0.33435535

Log P

2.709946

Molar Refractivity

85.0866

Polarizability

29.721127

Polar Surface Area

59.22

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-amino-4-(1,3-benzothiazol-2-yl)-1-(prop-2-en-1-yl)-2,3-dihydro-1H-pyrrol-3-one

IUPAC Traditional name

5-amino-4-(1,3-benzothiazol-2-yl)-1-(prop-2-en-1-yl)-2H-pyrrol-3-one

Synonyms

1-allyl-5-amino-4-(benzo[d]thiazol-2-yl)-1H-pyrrol-3(2H)-one

Names and Identifiers

Registration numbers

PubChem CID

7454187

PubChem SID

162216995

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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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

Molecule

ID:122642