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5855-99-2 | 2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl]-6-methylbenzothiazole-7-sulphonic acid
CAS No: 5855-99-2 Catalog No: AG00EU28 MDL No:
Product Description
Catalog Number:
AG00EU28
Chemical Name:
2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl]-6-methylbenzothiazole-7-sulphonic acid
CAS Number:
5855-99-2
IUPAC Name:
6-methyl-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid
InChI:
InChI=1S/C18H15N3O4S2/c1-10-3-8-14-16(17(10)27(23,24)25)26-18(19-14)12-4-6-13(7-5-12)21-15(22)9-11(2)20-21/h3-8H,9H2,1-2H3,(H,23,24,25)
InChI Key:
IHXSKOQMJPMEFP-UHFFFAOYSA-N
EC Number:
227-472-2
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.05g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
401.455g/mol
Monoisotopic Mass:
401.05g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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