5-[[4-(4-Pyridinyl)-6-quinolinyl]methylene]-2,4-thiazolidenedione

C18H11N3O2SCAS 958852-01-2333.37 g/mol

Open in Covalent MOL file
NOHNOSN
AlkeneAmideLactamSulfide

Properties

Molecular formula
C18H11N3O2S
Molar mass
333.37 g/mol
Exact mass
333.0572 Da
logP
3.62Crippen estimate
Polar surface area
72.0 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
2
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
958852-01-2
SMILES
C1=CC2=NC=CC(=C2C=C1/C=C\3/C(=O)NC(=O)S3)C4=CC=NC=C4
InChIKey
QDITZBLZQQZVEE-YBEGLDIGSA-N
InChI
InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.11 (d, J = 4.2 Hz, 1H), 8.82 (d, J = 4.9 Hz, 2H), 8.50 (br s, 1H), 8.08 (d, J = 8.5 Hz, 1H), 7.86 (d, J = 1.4 Hz, 1H), 7.76 (dd, J = 8.5, 1.4 Hz, 1H), 7.75 (d, J = 4.2 Hz, 1H), 7.66 (d, J = 4.9 Hz, 2H), 7.48 (s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.5, 156.3, 150.8, 150.4, 149.0, 148.9, 148.1, 135.6, 129.5, 129.4, 127.1, 127.1, 125.4, 122.7, 121.9, 119.9.
[M + H]+
[M + H]+ Calcd for C18H12N3O2S 334.0645
[M + Na]+
[M + Na]+ Calcd for C18H11N3NaO2S 356.0464
[M − H]−
[M − H]− Calcd for C18H10N3O2S 332.0499
Elemental analysis
Anal. Calcd for C18H11N3O2S: C, 64.85; H, 3.33; N, 12.61; S, 9.62.

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Work with 5-[[4-(4-Pyridinyl)-6-quinolinyl]methylene]-2,4-thiazolidenedione

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-(6-Quinoxalinylmethylene)-2,4-thiazolidinedione648450-29-765 % similar 5-[(2,2-Difluoro-1,3-benzodioxol-5-yl)methylene]-2,4-thiazolidinedione648449-76-744 % similar Smi-16A587852-28-643 % similar (E)-5-((5-(4-Fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione1218777-13-940 % similar 5-[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzylidene]-1,3-thiazolidine-2,4-dione144809-28-939 % similar 5-(4-(Dimethylamino)benzylidene)rhodanine536-17-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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