DISODIUM 6-[[1-(2-CHLORO-5-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-2-(ETHYLSULPHONYL)BENZOTHIAZOLE-7-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key UMSTXIMOKUXALY-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C1N(N=C(C)C1N=NC=2C=CC=3N=C(SC3C2S(=O)(=O)[O-])S(=O)(=O)CC)C4=CC(=CC=C4Cl)S(=O)(=O)[O-]
InChI
InChI=1/C19H16ClN5O9S4.2Na/c1-3-36(27,28)19-21-12-6-7-13(17(16(12)35-19)38(32,33)34)22-23-15-9(2)24-25(18(15)26)14-8-10(37(29,30)31)4-5-11(14)20;;/h4-8,15H,3H2,1-2H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16ClN5O9S4
Molecular Weight 664.92
AlogP -3.57
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 7.0
Polar Surface Area 218.82
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 83400-24-2
NORMAN SUSDAT
PubChem 11970722
CONTENTS