2-[(5Z)-5-(5-Bromo-2-oxo-1H-indol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C₁₅H₉BrN₂O₆S₂CAS 301356-95-6457.27 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Phenol

Properties

Molecular formula: C₁₅H₉BrN₂O₆S₂
Molar mass: 457.27 g/mol
Exact mass: 455.9085 Da
logP: 1.21Crippen estimate
Polar surface area: 129.2 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 5

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

301356-95-6

SMILES

C1=CC2=NC(=O)C(=C2C=C1Br)C3=C(N(C(=S)S3)C(CC(=O)O)C(=O)O)O

InChIKey

UMZWNADQRDCKII-UHFFFAOYSA-N

InChI

InChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8,22H,4H2,(H,19,20)(H,23,24)

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Names and synonyms

1 names

Cid5721353

Work with 2-[(5Z)-5-(5-Bromo-2-oxo-1H-indol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic 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

Dl-beta-(3-bromophenyl)alanine117391-50-131 % similar (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid275826-35-231 % similar (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-330 % similar (r)-3-(p-Bromophenyl)-beta-alanine479074-63-030 % similar

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

Elsewhere

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