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59794-34-2 | (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CAS No: 59794-34-2 Catalog No: AG00JHIB MDL No:MFCD00226290
Product Description
Catalog Number:
AG00JHIB
Chemical Name:
(2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid
CAS Number:
59794-34-2
Molecular Formula:
C9H7NO2S2
Molecular Weight:
225.2874
MDL Number:
MFCD00226290
IUPAC Name:
2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetic acid
InChI:
InChI=1S/C9H7NO2S2/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
InChI Key:
GFQJZSIWWOBJKT-UHFFFAOYSA-N
SMILES:
OC(=O)Cn1c(=S)sc2c1cccc2
NSC Number:
522074
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.992g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.28g/mol
Monoisotopic Mass:
224.992g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
97.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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