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29198-44-5 | Propanedioic acid, 2-(2-benzothiazolyl)-, 1,3-diethyl ester
CAS No: 29198-44-5 Catalog No: AG002XND MDL No:
Product Description
Catalog Number:
AG002XND
Chemical Name:
Propanedioic acid, 2-(2-benzothiazolyl)-, 1,3-diethyl ester
CAS Number:
29198-44-5
Molecular Formula:
C14H15NO4S
Molecular Weight:
293.3382
IUPAC Name:
diethyl 2-(1,3-benzothiazol-2-yl)propanedioate
InChI:
InChI=1S/C14H15NO4S/c1-3-18-13(16)11(14(17)19-4-2)12-15-9-7-5-6-8-10(9)20-12/h5-8,11H,3-4H2,1-2H3
InChI Key:
YPYGJJFDQQUZIT-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(c1nc2c(s1)cccc2)C(=O)OCC
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.072g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.337g/mol
Monoisotopic Mass:
293.072g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
93.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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