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Molecule
Chlorothiazide
CAS: 58-94-6 · C7H6ClN3O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-94-6
- Molecular Formula
- C7H6ClN3O4S2
- Molecular Mass
- 295.73 g/mol
Identifiers
CAS Registry Number
58-94-6
SMILES
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
InChI Key
JBMKAUGHUNFTOL-UHFFFAOYSA-N
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)
Names and Synonyms
- Chlorothiazide Common Name
- Thiazide Synonym
- Diuril Boluses Synonym
- 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-, 1,1-dioxide Synonym
- Alurene Synonym
- 6-Chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide Synonym
- 6-Chloro-7-sulfamoyl-2H-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Chlorothiazide Synonym
- Chlorthiazide Synonym
- Chlotride Synonym
- Diuresal Synonym
- Diurilix Synonym
- Diutrid Synonym
- Minzil Synonym
- Neo-Dema Synonym
- Salisan Synonym
- Saluretil Synonym
- Saluric Synonym
- Yadalan Synonym
- Chlorurit Synonym
- Diuril Synonym
- 6-Chloro-7-sulfamyl-1,2,4-benzothiadiazine 1,1-dioxide Synonym
- Chlorosal Synonym
- Clotride Synonym
- Diurite Synonym
- Flumen Synonym
- Salunil Synonym
- Warduzide Synonym
- Urinex Synonym
- Chlorothiazid Synonym
- NSC 25693 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorothiazide | CAS Common Chemistry |
| Molecular Mass | 295.73 g/mol | CAS Common Chemistry |
| 295.72900000000004 g/mol | RDKit | |
| 295.729 g/mol | RDKit | |
| 295.712 g/mol | chempirical lib | |
| 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 |
| -0.0609 | RDKit | |
| Molar Refractivity | 61.298700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 294.9488253519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 295.73 g/mol. Edit any field — others recompute live.
