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140429-89-6 | Benzoic acid, 4-(4-oxo-4H-1,3-benzothiazin-2-yl)-, methyl ester
CAS No: 140429-89-6 Catalog No: AG001CEL MDL No:
Product Description
Catalog Number:
AG001CEL
Chemical Name:
Benzoic acid, 4-(4-oxo-4H-1,3-benzothiazin-2-yl)-, methyl ester
CAS Number:
140429-89-6
Molecular Formula:
C16H11NO3S
Molecular Weight:
297.3284
IUPAC Name:
methyl 4-(4-oxo-1,3-benzothiazin-2-yl)benzoate
InChI:
InChI=1S/C16H11NO3S/c1-20-16(19)11-8-6-10(7-9-11)15-17-14(18)12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChI Key:
QJVJASCYJVKFDL-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1nc(=O)c2c(s1)cccc2
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.046g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.328g/mol
Monoisotopic Mass:
297.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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