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820101-68-6 | 2-Benzothiazolamine, 7-nitro-N-(3,4,5-trimethoxyphenyl)-
CAS No: 820101-68-6 Catalog No: AG0054C4 MDL No:
Product Description
Catalog Number:
AG0054C4
Chemical Name:
2-Benzothiazolamine, 7-nitro-N-(3,4,5-trimethoxyphenyl)-
CAS Number:
820101-68-6
Molecular Formula:
C16H15N3O5S
Molecular Weight:
361.3724
IUPAC Name:
7-nitro-N-(3,4,5-trimethoxyphenyl)-1,3-benzothiazol-2-amine
InChI:
InChI=1S/C16H15N3O5S/c1-22-12-7-9(8-13(23-2)14(12)24-3)17-16-18-10-5-4-6-11(19(20)21)15(10)25-16/h4-8H,1-3H3,(H,17,18)
InChI Key:
LMTJKESQCWAWIH-UHFFFAOYSA-N
SMILES:
COc1cc(Nc2nc3c(s2)c(ccc3)[N+](=O)[O-])cc(c1OC)OC
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.073g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
361.372g/mol
Monoisotopic Mass:
361.073g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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