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

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Sulfide

Properties

Molecular formula: C₂₂H₁₅NO₄S₂
Molar mass: 421.49 g/mol
Exact mass: 421.0443 Da
logP: 5.05Crippen estimate
Polar surface area: 70.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5
Double bonds: ZE/Z, in SMILES order

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-

Weigh it out

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

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

[1,1′-Biphenyl]-4-carboxylic acid92-92-235 % similar (E)-5-((5-(4-Fluorophenyl)furan-2-yl)methylene)thiazolidine-2,4-dione1218777-13-933 % similar 1,2,4,5-Tetrakis(4-carboxyphenyl)benzene1078153-58-831 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-430 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-230 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook