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922505-42-8 | Isoquinoline, 1-[[(3-methoxy-1,2,4-thiadiazol-5-yl)sulfonyl]methyl]-
CAS No: 922505-42-8 Catalog No: AG006E21 MDL No:
Product Description
Catalog Number:
AG006E21
Chemical Name:
Isoquinoline, 1-[[(3-methoxy-1,2,4-thiadiazol-5-yl)sulfonyl]methyl]-
CAS Number:
922505-42-8
Molecular Formula:
C13H11N3O3S2
Molecular Weight:
321.3747
IUPAC Name:
5-(isoquinolin-1-ylmethylsulfonyl)-3-methoxy-1,2,4-thiadiazole
InChI:
InChI=1S/C13H11N3O3S2/c1-19-12-15-13(20-16-12)21(17,18)8-11-10-5-3-2-4-9(10)6-7-14-11/h2-7H,8H2,1H3
InChI Key:
PJZYOVGRYODUKC-UHFFFAOYSA-N
SMILES:
COc1nsc(n1)S(=O)(=O)Cc1nccc2c1cccc2
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.024g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.369g/mol
Monoisotopic Mass:
321.024g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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