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Chlorothiazide
CAS: 58-94-6 | C7H6ClN3O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58-94-6
Molecular Formula:
C7H6ClN3O4S2
Molecular Mass:
295.73 g/mol
Names and Synonyms:
Chlorothiazide
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide
Alurene
6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
6-Chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
Chlorothiazide
Chlorthiazide
Chlotride
Diuresal
Diurilix
Diutrid
Minzil
Neo-Dema
Salisan
Saluretil
Saluric
Yadalan
Chlorurit
Diuril
6-Chloro-7-sulfamyl-1,2,4-benzothiadiazine 1,1-dioxide
Chlorosal
Clotride
Diurite
Flumen
Salunil
Warduzide
Urinex
Chlorothiazid
Thiazide
Diuril Boluses
NSC 25693
Identifiers:
SMILES:
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
InChI:
InChI=1S/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)
Key Properties
Melting Point
342.5-343 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.73 g/mol | CAS Common Chemistry |
| 295.72900000000004 g/mol | RDKit | |
| 294.9488253519999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorothiazide | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)N=CNC2=CC(Cl)=C(C=C21)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 342.5-343 °C (decomp) | CAS Common Chemistry |
| Name | Chlorothiazide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.69 Ų | RDKit |
| LogP | -0.0608999999999999 | RDKit |
| Molar Refractivity | 61.298700000000004 | RDKit |
