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113526-45-7 | 3(2H)-Isothiazolone, 5-benzoyl-2-[(2-methoxyphenyl)methyl]-
CAS No: 113526-45-7 Catalog No: AG0008WF MDL No:
Product Description
Catalog Number:
AG0008WF
Chemical Name:
3(2H)-Isothiazolone, 5-benzoyl-2-[(2-methoxyphenyl)methyl]-
CAS Number:
113526-45-7
Molecular Formula:
C18H15NO3S
Molecular Weight:
325.3816
IUPAC Name:
5-benzoyl-2-[(2-methoxyphenyl)methyl]-1,2-thiazol-3-one
InChI:
InChI=1S/C18H15NO3S/c1-22-15-10-6-5-9-14(15)12-19-17(20)11-16(23-19)18(21)13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChI Key:
QEESKNQWSGQIFY-UHFFFAOYSA-N
SMILES:
COc1ccccc1Cn1sc(cc1=O)C(=O)c1ccccc1
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.077g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
325.382g/mol
Monoisotopic Mass:
325.077g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
71.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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