chempirical

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. Search the SDS library

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-

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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 Smi-16A587852-28-643 % similar (E)-5-((5-(4-Fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione1218777-13-940 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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