CAS 137118-00-4|2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]isoindolin-1,3-dione hydrochloride|N-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]phthalimide hydrochloride|2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]isoindole-...

General Information

Structure

Molecular Formula

C₁₃H₁₂ClN₃O₂S

Molecular Mass

309.77128

Exact Mass

309.03387532

Charge

InChI

InChI=1S/C13H11N3O2S.ClH/c14-13-15-8(7-19-13)5-6-16-11(17)9-3-1-2-4-10(9)12(16)18;/h1-4,7H,5-6H2,(H2,14,15);1H

InChIKey

NKKRVCKYGBAIPT-UHFFFAOYSA-N

Canonic Smiles

O=C1N(CCc2csc(n2)N)C(=O)c2c1cccc2.Cl

Isomeric Smiles

c1(nc(sc1)N)CCN1C(=O)c2c(C1=O)cccc2.Cl

Calculated Properties

JChem

Acid pKa

16.731462

H Acceptors

H Donor

LogD (pH = 5.5)

1.4151902

LogD (pH = 7.4)

1.4733757

Log P

1.4741737

Molar Refractivity

72.3834

Polarizability

26.383234

Polar Surface Area

76.29

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride

Synonyms

2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]isoindolin-1,3-dione hydrochloride2-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione hydrochlorideN-[2-(2-Amino-1,3-thiazol-4-yl)ethyl]phthalimide hydrochloride2-Amino-4-[(2-N-phthalimido)ethyl]thiazole hydrochloride

IUPAC Traditional name

2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]isoindole-1,3-dione hydrochloride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID