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100192-76-5 | 3(2H)-Benzothiazolepropanoic acid, 2-oxo-, ethyl ester
CAS No: 100192-76-5 Catalog No: AG00017E MDL No:
Product Description
Catalog Number:
AG00017E
Chemical Name:
3(2H)-Benzothiazolepropanoic acid, 2-oxo-, ethyl ester
CAS Number:
100192-76-5
Molecular Formula:
C12H13NO3S
Molecular Weight:
251.3015
IUPAC Name:
ethyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
InChI:
InChI=1S/C12H13NO3S/c1-2-16-11(14)7-8-13-9-5-3-4-6-10(9)17-12(13)15/h3-6H,2,7-8H2,1H3
InChI Key:
GRYYPBOGPQRYLA-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCn1c(=O)sc2c1cccc2
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.3g/mol
Monoisotopic Mass:
251.062g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
71.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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