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4767-00-4,MFCD00022878
Catalog No.:AA003HXE
4767-00-4 | 3-(2-Benzothiazolylthio)propionic acid
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25g
>98.0%(T)
1 week  
$50.00   $35.00
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500g
>98.0%(T)
1 week  
$353.00   $247.00
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  • Technical Information
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  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003HXE
Chemical Name:
3-(2-Benzothiazolylthio)propionic acid
CAS Number:
4767-00-4
Molecular Formula:
C10H9NO2S2
Molecular Weight:
239.3140
MDL Number:
MFCD00022878
IUPAC Name:
3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid
InChI:
InChI=1S/C10H9NO2S2/c12-9(13)5-6-14-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)
InChI Key:
DXSBAOMLHPFLMW-UHFFFAOYSA-N
SMILES:
OC(=O)CCSc1nc2c(s1)cccc2
NSC Number:
13122
Properties
Computed Properties
 
Complexity:
238  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.007g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
239.307g/mol
Monoisotopic Mass:
239.007g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  

Synonyms
 
4767-00-4 
3-(1,3-benzothiazol-2-ylthio)propanoic acid 
3-benzothiazol-2-ylthiopropanoic acid 
Opera_ID_1 
ACMC-1ASQT 
AC1L5DDV 
AC1Q5WGN 
beta-(2-Benzothiazolylmercapto)propionic acid 
ChemDiv2_003286 
CBKinase1_000600 
CBKinase1_013000 
Cambridge id 5560810 
3-(2-Benzothiazolylthio)propionic Acid 
Oprea1_069102 
Oprea1_816664 
SCHEMBL144880 
AC1Q75R0 
cid_224561 
REGID_for_CID_224561 
CTK4J0189 
DTXSID50279547 
DXSBAOMLHPFLMW-UHFFFAOYSA-N 
HMS1378F08 
3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid 
HMS2433O11 
ZINC192890 
NSC13122 
ANW-30553 
BDBM50167956 
MFCD00022878 
NSC-13122 
SBB053278 
3-(2-Benzothiazolylthio)propionicAcid 
AKOS000121263 
3-(Benzo[d]thiazol-2-ylthio)propanoic acid 
MCULE-5396751432 
NE10846 
SDCCGMLS-0029346.P002 
KS-000017E2 
3-(benzothiazol-2-ylthio)propionic acid 
BAS 00458437 
Propanoic acid,3-(2-benzothiazolylthio)- 
TS-00708 
DB-051468 
TR-053563 
propanoic acid, 3-(2-benzothiazolylthio)- 
BB 0219215 
FT-0635434 
ST50230434 
MLS-0029346.0001 
3-(2-BENZOTHIAZOLYLTHIO)-PROPIONIC ACID 
AB00089229-01 
SR-01000400076 
3-[(1,3-Benzothiazol-2-yl)sulfanyl]propanoic acid 
SR-01000400076-1 
BRD-K72380500-001-01-7 
MLS000061470 
Z86367000 
3- propionicacid 
AR-1L2256 
CID224561 
B1942 
32137-76-1 
5440-47-1 
CHEMBL191750 
3-(Benzothiazol-2-ylsulfanyl)-propionic acid 
SMR000069866 
Literature

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

Title: Decoys for docking.

Journal: Journal of medicinal chemistry 20050602

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