methyclothiazide   Click here for help

GtoPdb Ligand ID: 7235

Synonyms: Aquatensen® | Enduron®
Approved drug
methyclothiazide is an approved drug (FDA (1960))
Compound class: Synthetic organic
Comment: Methyclothiazide is a diuretic.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 126.33
Molecular weight 358.96
XLogP 0.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N
Isomeric SMILES ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N
InChI InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
InChI Key CESYKOGBSMNBPD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1960))
IUPAC Name Click here for help
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
International Nonproprietary Names Click here for help
INN number INN
1050 methyclothiazide
Synonyms Click here for help
Aquatensen® | Enduron®
Database Links Click here for help
CAS Registry No. 135-07-9
ChEMBL Ligand CHEMBL1577
DrugBank Ligand DB00232
DrugCentral Ligand 1759
GtoPdb PubChem SID 178103809
PubChem CID 4121
Search Google for chemical match using the InChIKey CESYKOGBSMNBPD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CESYKOGBSMNBPD
Search PubMed clinical trials methyclothiazide
Search PubMed titles methyclothiazide
Search PubMed titles/abstracts methyclothiazide
UniChem Compound Search for chemical match using the InChIKey CESYKOGBSMNBPD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CESYKOGBSMNBPD-UHFFFAOYSA-N
Wikipedia Methyclothiazide