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2197057-40-0 | 2-amino-6-chloro-3-(2-ethoxy-2-oxoethyl)benzo[d]thiazol-3-ium bromide
CAS No: 2197057-40-0 Catalog No: AG01FME1 MDL No:MFCD22587667
Product Description
Catalog Number:
AG01FME1
Chemical Name:
2-amino-6-chloro-3-(2-ethoxy-2-oxoethyl)benzo[d]thiazol-3-ium bromide
CAS Number:
2197057-40-0
Molecular Formula:
C11H12BrClN2O2S
Molecular Weight:
351.6472
MDL Number:
MFCD22587667
IUPAC Name:
ethyl 2-(2-amino-6-chloro-1,3-benzothiazol-3-ium-3-yl)acetate;bromide
InChI:
InChI=1S/C11H11ClN2O2S.BrH/c1-2-16-10(15)6-14-8-4-3-7(12)5-9(8)17-11(14)13;/h3-5,13H,2,6H2,1H3;1H
InChI Key:
SHBYWVRCNFRWET-UHFFFAOYSA-N
SMILES:
CCOC(=O)C[n+]1c(N)sc2c1ccc(c2)Cl.[Br-]
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.949g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.643g/mol
Monoisotopic Mass:
349.949g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
84.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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