5-(6-Quinoxalinylmethylene)-2,4-thiazolidinedione

C₁₂H₇N₃O₂SCAS 648450-29-7257.27 g/mol

Open in Covalent MOL file

Alkene Amide Lactam Sulfide

Properties

Molecular formula: C₁₂H₇N₃O₂S
Molar mass: 257.27 g/mol
Exact mass: 257.0259 Da
logP: 1.95Crippen estimate
Polar surface area: 72.0 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

648450-29-7

SMILES

C1=CC2=NC=CN=C2C=C1/C=C/3\C(=O)NC(=O)S3

InChIKey

SQWZFLMPDUSYGV-UXBLZVDNSA-N

InChI

InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6+

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.89 (m, J = 2.5 Hz, 1H), 8.89 (m, J = 2.5 Hz, 1H), 8.50 (br s, 1H), 7.52 (d, J = 1.6 Hz, 1H), 7.43 (m, J = 7.7 Hz, 1H), 7.42 (m, J = 7.7, 1.6 Hz, 1H), 6.80 (s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.5, 156.3, 144.7, 144.7, 135.8, 132.8, 132.1, 129.5, 124.4, 121.9, 121.6, 119.3.

[M + H]+

[M + H]+ Calcd for C12H8N3O2S 258.0332

[M + Na]+

[M + Na]+ Calcd for C12H7N3NaO2S 280.0151

[M − H]−

[M − H]− Calcd for C12H6N3O2S 256.0186

Elemental analysis

Anal. Calcd for C12H7N3O2S: C, 56.02; H, 2.74; N, 16.33; S, 12.46.

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 5-(6-Quinoxalinylmethylene)-2,4-thiazolidinedione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-[[4-(4-Pyridinyl)-6-quinolinyl]methylene]-2,4-thiazolidenedione958852-01-265 % similar 5-[(2,2-Difluoro-1,3-benzodioxol-5-yl)methylene]-2,4-thiazolidinedione648449-76-753 % similar Smi-16A587852-28-651 % similar 5-[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzylidene]-1,3-thiazolidine-2,4-dione144809-28-945 % similar Quinoxaline-6-carbaldehyde130345-50-543 % similar (E)-5-((5-(4-Fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione1218777-13-942 % similar 5-(4-(Dimethylamino)benzylidene)rhodanine536-17-437 % similar p-Diethylaminobenzylidenerhodanine35778-58-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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