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Benzthiazide

CAS No.:
91-33-8
Catalog Number:
AG0038JK
Molecular Formula:
C15H14ClN3O4S3
Molecular Weight:
431.9374
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Product Description
Catalog Number:
AG0038JK
Chemical Name:
Benzthiazide
CAS Number:
91-33-8
Molecular Formula:
C15H14ClN3O4S3
Molecular Weight:
431.9374
MDL Number:
MFCD00078969
IUPAC Name:
3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
InChI:
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChI Key:
NDTSRXAMMQDVSW-UHFFFAOYSA-N
SMILES:
Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1
EC Number:
202-061-0
UNII:
1TD8J48L61
NSC Number:
755902
RTECS Number:
DK8400000
Properties
Complexity:
739  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
430.983g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
431.924g/mol
Monoisotopic Mass:
430.983g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Rational drug repositioning guided by an integrated pharmacological network of protein, disease and drug. BMC systems biology 20120101
Recent advances in the pathogenesis and drug action in periodic paralyses and related channelopathies. Frontiers in pharmacology 20110101
The neuropharmacology of implicit learning. Current neuropharmacology 20101201
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Generic sample preparation combined with high-resolution liquid chromatography-time-of-flight mass spectrometry for unification of urine screening in doping-control laboratories. Analytical and bioanalytical chemistry 20100401
Capillary electrophoresis of diuretics and probenecid in methanol. Journal of chromatography. A 20080711
Expression profile of CREB knockdown in myeloid leukemia cells. BMC cancer 20080101
Combined effect of solvent content, temperature and pH on the chromatographic behaviour of ionisable compounds. Journal of chromatography. A 20070907
Assessment of different protocols for the isolation and purification of gut associated lymphoid cells from the gilthead seabream (Sparus aurata L.). Biological procedures online 20070101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Effects of pH and the presence of micelles on the resolution of diuretics by reversed-phase liquid chromatography. Journal of chromatography. A 20040102
Determination and characterization of diuretics in human urine by liquid chromatography coupled to pneumatically assisted electrospray ionization mass spectrometry. Journal of mass spectrometry : JMS 20010601
Properties