4-(5-(((5Z)-3-Benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid

C22H15NO4S2CAS 344897-95-6421.49 g/mol

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NOOOHOSS
AlkeneAmideCarboxylic acidLactamSulfide

Properties

Molecular formula
C22H15NO4S2
Molar mass
421.49 g/mol
Exact mass
421.0443 Da
logP
5.05Crippen estimate
Polar surface area
70.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5
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
344897-95-6
SMILES
C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)/SC2=S
InChIKey
AEZGRQSLKVNPCI-UNOMPAQXSA-N
InChI
InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)/b19-12-

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Names and synonyms

1 names
  • Leukadherin 1

Work with 4-(5-(((5Z)-3-Benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid

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

Epalrestat82159-09-938 % similar (1,1'-Biphenyl)-4-carboxylic acid92-92-235 % similar 5-Phenylfuran-2-carboxylic acid52938-97-334 % similar (E)-5-((5-(4-Fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione1218777-13-933 % similar 4-(4-Phenylbutoxy)benzoic acid30131-16-933 % similar 4-(Benzyloxy)benzoic acid1486-51-733 % similar 4-[4-[[5-(4,5-Dimethyl-2-nitrophenyl)-2-furanyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid328968-36-133 % similar 2'-Fluorobiphenyl-4-carboxylic acid365-12-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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