Chlorothiazide sodium , Thiazide-sensitive sodium-chloride cotransporter inhibitor, CAS No.7085-44-1, Thiazide-sensitive sodium-chloride cotransporter inhibitor

CAS: 7085-44-1 Cat. No.: C671158 Molecular Weight: 317.7 PubChem CID: 23675744

Synonyms

CHLOROTHIAZIDE SODIUM | CHLOROTHIAZIDE SODIUM [VANDF] | CHLOROTHIAZIDE SODIUM [MART.] | Chlorothiazide sodium [USAN:USP] | Q27289300 | Chlorothiazide sodium (USP) | Chlorothiazide sodium salt | CHLOROTHIAZIDE SODIUM [ORANGE BOOK] | CHLOROTHIAZIDE SODIUM [

Storage

Room temperature

Specifications

Synonyms

CHLOROTHIAZIDE SODIUM | CHLOROTHIAZIDE SODIUM [VANDF] | CHLOROTHIAZIDE SODIUM [MART.] | Chlorothiazide sodium [USAN:USP] | Q27289300 | Chlorothiazide sodium (USP) | Chlorothiazide sodium salt | CHLOROTHIAZIDE SODIUM [ORANGE BOOK] | CHLOROTHIAZIDE SODIUM [

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Thiazide-sensitive sodium-chloride cotransporter inhibitor

Names and Identifiers

• Canonical Smiles: C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[N-]C=N2.[Na+]
• IUPAC Name: sodium;6-chloro-1,1-dioxo-1lambda6,2,4-benzothiadiazin-2-ide-7-sulfonamide
• InChIKey: CPIWHAFLBZQYLQ-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1
• Isomeric SMILES: C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[N-]C=N2.[Na+]
• PubChem CID: 23675744
• Molecular Weight: 317.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiadiazines
      • Subclass Benzothiadiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiadiazines
• Subclass: Benzothiadiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-benzothiadiazine-1,1-dioxides
• Alternative Parents: Organosulfonamides Benzenoids Aryl chlorides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic metal halides Carbene-type 1,3-dipolar compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2,4-benzothiadiazine-1,1-dioxide - Aryl chloride - Aryl halide - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic metal halide - Azacycle - Organic alkali metal salt - Propargyl-type 1,3-dipolar organic compound - Carbene-type 1,3-dipolar compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic zwitterion - Organic sodium salt - Organohalogen compound - Organochloride - Organonitrogen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 317.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 316.931 Da
• Monoisotopic Mass: 316.931 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 538.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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