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114371-61-8 | 1(2H)-Phthalazinone, 4-[(2-benzothiazolylmethyl)thio]-2-phenyl-
CAS No: 114371-61-8 Catalog No: AG000B78 MDL No:
Product Description
Catalog Number:
AG000B78
Chemical Name:
1(2H)-Phthalazinone, 4-[(2-benzothiazolylmethyl)thio]-2-phenyl-
CAS Number:
114371-61-8
Molecular Formula:
C22H15N3OS2
Molecular Weight:
401.5040
IUPAC Name:
4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one
InChI:
InChI=1S/C22H15N3OS2/c26-22-17-11-5-4-10-16(17)21(24-25(22)15-8-2-1-3-9-15)27-14-20-23-18-12-6-7-13-19(18)28-20/h1-13H,14H2
InChI Key:
ZZXTWUJMPLSITN-UHFFFAOYSA-N
SMILES:
O=c1c2ccccc2c(nn1c1ccccc1)SCc1nc2c(s1)cccc2
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.066g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
401.502g/mol
Monoisotopic Mass:
401.066g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
99.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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