2H-1,2,4-Benzothiadiazine-7-sulfonamide,6-chloro-, 1,1-dioxide

The Research team of Merck Sharp and Dohme Research Laboratories: Karl H. Beyer, Jr., M.D., Ph.D.; James M. Sprague, Ph.D.; John E. Baer, Ph.D.; and Frederick C. Novello, Ph.D. created a new series of medications, the thiazide diuretics, which includes chlorothiazide. They won an Albert Lasker Special Award in 1975 for its creation.

The Chlorothiazide with the cas number 58-94-6, is also called (1)2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide; (2)6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide ; (3)6-Chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide; (4) Alurene ; (5) Chlorosal ; (6) Chlorothiazid ; (7) Chlorothiazide ; (8) Chlorothiazidum ; (9) Chlorthiazid ; (10) Chlorthiazide ; (11) Chlorthiazidum ; (12) Chlortiazid ; (13) Chlorurit ; (14) Chlotride ; (15) Clorotiazida ; (16) Clorotiazide ; (17) Clotride ; (18) Diuresal ; (19) Diuril ; (20) Diuril Boluses, Veterinary ; (21) Diurilix ; (22) Diurite ; (23) Diutrid ; (24) Flumen ; (25) Minzil ; (26) Neo-dema ; (27) SK-Chlorothiazide ; (28) Salisan ; (29) Salunil ; (30) Saluretil ; (31) Saluric ; (32) Thiazide ; (33) Urinex ; (34) Warduzide ; (35) Yadalan . It belongs to the following product categories: (1)Heterocycles; (2)Intermediates & Fine Chemicals; (3)Pharmaceuticals; (4)Sulfur & Selenium Compounds and so on.

Propertes of Chlorothiazide: (1)ACD/LogP: -0.18 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.3 ; (4)ACD/LogD (pH 7.4): -1.51 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 14.43 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 7 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 1 ; (12)Polar Surface Area: 103.88 Å² ; (13)Index of Refraction: 1.801 ; (14)Molar Refractivity: 61.83 cm³ ; (15)Molar Volume: 144.4 cm³ ; (16)Polarizability: 24.51 ×10^-24cm³ ; (17)Surface Tension: 96.5 dyne/cm ; (18)Density: 2.04 g/cm³ ; (19)Flash Point: 322 °C Enthalpy of Vaporization: 90.44 kJ/mol ; (20)Boiling Point: 608.8 °C at 760 mmHg Vapour Pressure: 9.17E-15 mmHg at 25°C

The Chlorothiazide is off-white solid. Stable. It is stable and incompatible with strong oxidizing agents. It is mainly used for all sorts of edema and hypertension. Diuretic: oral administration or mainline 0.5-1g/times, 1-2 times per day; Depressurization: beginning oral administration 0.5-1g, 2 times per day, and maintain quantity can achieve 2gb/day; Children, younger than 6 months, 30mg/kg/day, 2 times oral; 6 months-2 years old, 0.125-0.375g/day, 2 times; 2-12 years old, 0.375-1g/day, 2 times. The adverse reactions includ as the following：dry mouth, muscle pain, drowsiness, gout, nausea, vomiting, diarrhea, rashes, acute pancreatitis, thrombocytopenia, hyponatremia, low concentration and chlorine alkali hypokalemia disease.

You can still convert the following datas into molecular structure :
1. SMILES: O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)/N=C\N2)N
2. InChI: InChI=1/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)

The Chlorothiazide toxic data can be showed in the following sheet.|

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	1gm/kg (1000mg/kg)		"Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 77, 1973.
mouse	LD50	intraperitoneal	1400mg/kg (1400mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Pharmacology and Experimental Therapeutics. Vol. 134, Pg. 273, 1961.
mouse	LD50	intravenous	940mg/kg (940mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Pharmacology and Experimental Therapeutics. Vol. 134, Pg. 273, 1961.
mouse	LD50	oral	8gm/kg (8000mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 118, Pg. 467, 1959.
rat	LD50	intraperitoneal	1386mg/kg (1386mg/kg)		"Drug Dosages in Laboratory Animals - A Handbook," Rev. ed., Barnes, C.D., and L.G. Eltherington, Berkeley, Univ. of California Press, 1973Vol. -, Pg. 77, 1973.
rat	LD50	intravenous	200mg/kg (200mg/kg)		Toxicology and Applied Pharmacology. Vol. 1, Pg. 333, 1959.
rat	LD50	oral	10gm/kg (10000mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 21, Pg