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918801-22-6 | 4-Benzothiazolecarbonitrile, 5-(methylthio)-2,7-diphenyl-
CAS No: 918801-22-6 Catalog No: AG006BWN MDL No:
Product Description
Catalog Number:
AG006BWN
Chemical Name:
4-Benzothiazolecarbonitrile, 5-(methylthio)-2,7-diphenyl-
CAS Number:
918801-22-6
Molecular Formula:
C21H14N2S2
Molecular Weight:
358.4793
IUPAC Name:
5-methylsulfanyl-2,7-diphenyl-1,3-benzothiazole-4-carbonitrile
InChI:
InChI=1S/C21H14N2S2/c1-24-18-12-16(14-8-4-2-5-9-14)20-19(17(18)13-22)23-21(25-20)15-10-6-3-7-11-15/h2-12H,1H3
InChI Key:
VKUSQEYJRROGIT-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC)cc(c2c1nc(s2)c1ccccc1)c1ccccc1
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.06g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.477g/mol
Monoisotopic Mass:
358.06g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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