Molecular Details

DICL_CP_0317772 - [3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0317772

PubChem CID

115224

Molecular Formula

C₁₀H₉ClN₄S

Molecular Weight

252.73 g/mol

Synonyms/Alias

[Thiacloprid; 111988-49-9; Calypso; (Z)-thiacloprid; (3-((6-Chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide; [3-[(6-chloropyridin-3-yl)methyl]-1;3-thiazolidin-2-ylidene]cyanamide; CHEMBL4514...[Thiacloprid; 111988-49-9; Calypso; (Z)-thiacloprid; (3-((6-Chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)cyanamide; [3-[(6-chloropyridin-3-yl)methyl]-1;3-thiazolidin-2-ylidene]cyanamide; CHEMBL451432; DSV3A944A4; DTXSID7034961; CHEBI:39176; Cyanamide; [3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]-; {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1;3-thiazolidin-2-ylidene}cyanamide; 1119449-18-1; [3-(6-Chloro-3-pyridinylmethyl)-2-thiazolidinylidene]cyanamide; {3-[(6-chloropyridin-3-yl)methyl]-1;3-thiazolidin-2-ylidene}cyanamide; Calypso 70WG; [3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide; Thiacloprid [ISO:BSI]; (Z)-3-(6-chloro-3-pyridylmethyl)-1;3-thiazolidin-2-ylidenecyanamide; Cyanamide; (3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene)-; N-(3-((6-Chloropyridin-3-yl)methyl)thiazolidin-2-ylidene)cyanamide; ({3-[(6-chloropyridin-3-yl)methyl]-1;3-thiazolidin-2-ylidene}amino)formonitrile; HSDB 7268; UNII-DSV3A944A4; (E)-thiacloprid; THIACLOPRID [MI]; THIACLOPRID [ISO]; THIACLOPRID [HSDB]; SCHEMBL26490; SCHEMBL26491; SCHEMBL237347; DTXCID5014961; CHEBI:39175; DTXSID60861210; 3c84; HOKKPVIRMVDYPB-UHFFFAOYSA-N; HOKKPVIRMVDYPB-UVTDQMKNSA-N; 3-((6-chloro-3-pyridinyl)methyl)-2-thiazolidinylidene cyanamide; HY-B1953; Tox21_300697; BDBM50251868; MFCD09028056; AKOS015897524; DB08620; NCGC00164441-01; NCGC00164441-02; NCGC00164441-03; NCGC00164441-04; NCGC00254605-01; AS-35094; Thiacloprid 10 microg/mL in Acetonitrile; DB-017476; CAS-111988-49-9; CS-0014056; NS00000448; T2967; C18512; Thiacloprid; PESTANAL(R); analytical standard; A802461; EN300-11689967; Q416283; J-002682; Q63408702; Thiacloprid; certified reference material; TraceCERT(R); Z2044749895; 3-(6-chloro-3-pyridinylmethyl)-1;3-thiazolidin-2-ylidenecyanamide; (E)-N-(3-((6-chloropyridin-3-yl)methyl)thiazolidin-2-ylidene)cyanamide; [3-[(6-chloranylpyridin-3-yl)methyl]-1;3-thiazolidin-2-ylidene]cyanamide; N-(3-(6-chloro-pyridin-3-ylmethyl)-thiazolidin-2-ylidene)-cyanamide; (Z)-(3-((6-CHLORO-3-PYRIDINYL)METHYL)-2-THIAZOLIDINYLIDENE)CYANAMIDE]

InChI Key

HOKKPVIRMVDYPB-UHFFFAOYSA-N

InChI

InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2

IUPAC Name

[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide

CAS Number

111988-49-9

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

25 26 0 0 0 0 0 0 0 0999 V2000
-1.7052 -1.5223 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4426 -0.7039 2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1072 0.813...

Download SDF File (2165 bytes)

Experimental Data

Activity Data

Target Ion Channel

Neuronal acetylcholine receptor subunit alpha-4/beta-2

Uniprot Accession Number

P09482/P09484

Function

Agonist

Species

Gallus gallus (Chicken)

IC₅₀

IC₅₀: 860 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

Not specified

Temperature

25 °C

Test Method

Binding assay ([3H] nicotine)

Test Species

Not specified

Binding Information

Binding Site

Extracellular domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1021/jm800191a

URL

N/A (Not available)

PMID

18570364

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

2.1209

Complexity

65.163

TPSA (Å²)

52.28

H-Bond Donors

H-Bond Acceptors

Ring Count

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