chempirical

2-[(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]acetic acid

C4H4N2O2S3CAS 53723-88-9208.27 g/mol

Open in Covalent MOL file
OHOSNNSHS
Carboxylic acidSulfideThiol

Properties

Molecular formula
C4H4N2O2S3
Molar mass
208.27 g/mol
Exact mass
207.9435 Da
Melting point
168–169 °C
logP
1.00Crippen estimate
Polar surface area
63.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
3

Identifiers

CAS number
53723-88-9
SMILES
O=C(O)CSc1nnc(S)s1
InChIKey
UJBXVTJYSIDCIE-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O2S3/c7-2(8)1-10-4-6-5-3(9)11-4/h1H2,(H,5,9)(H,7,8)

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

Names and synonyms

12 names
  • Acetic acid, 2-[(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-
  • Acetic acid, [(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-
  • Acetic acid, (5-mercapto-1,3,4-thiadiazol-2-ylthio)-
  • [(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid
  • 2-Carboxymethylthio-5-mercapto-1,3,4-thiadiazole
  • 2-Carboxymethylmercapto-5-mercapto-1,3,4-thiadiazole
  • NSC 12586
  • 2-Carboxythio-5-mercapto-1,3,4-thiadiazole
  • (5-Mercapto-1,3,4-thiadiazole-2-ylthio)aceticacid
  • 2-[(5-Sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
  • 2-[(2-Sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetic acid
  • 2-[(5-Mercapto-1,3,4-thiadiazol-2-yl)thio]acetic acid

Work with 2-[(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]acetic 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

2-(2-Benzothiazolylthio)acetic acid6295-57-447 % similar 5-Methylthio-1,3,4-thiadiazole-2-thiol6264-40-042 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-041 % similar 2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid55749-30-940 % similar 2-(4-Pyridinylthio)acetic acid10351-19-640 % similar (Phenylthio)acetic acid103-04-839 % similar 2-Mercapto-4-methyl-5-thiazoleacetic acid34272-64-539 % similar 2-[(4-Methyl-2-pyrimidinyl)thio]acetic acid46118-95-038 % similar

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

Elsewhere

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