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460994-76-7 | 2-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-1,3-benzothiazole
CAS No: 460994-76-7 Catalog No: AG00IRXK MDL No:MFCD01871659
Product Description
Catalog Number:
AG00IRXK
Chemical Name:
2-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]-1,3-benzothiazole
CAS Number:
460994-76-7
Molecular Formula:
C18H19N3O3S2
Molecular Weight:
389.4918
MDL Number:
MFCD01871659
IUPAC Name:
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
InChI:
InChI=1S/C18H19N3O3S2/c1-24-14-6-8-15(9-7-14)26(22,23)21-12-10-20(11-13-21)18-19-16-4-2-3-5-17(16)25-18/h2-9H,10-13H2,1H3
InChI Key:
JJFIJEJMTBQTDX-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1nc2c(s1)cccc2
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.087g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
389.488g/mol
Monoisotopic Mass:
389.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
99.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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