chempirical

2-(2-Benzothiazolylthio)acetic acid

C9H7NO2S2CAS 6295-57-4225.28 g/mol

Open in Covalent MOL file
OOHSNS
Carboxylic acidSulfide

Properties

Molecular formula
C9H7NO2S2
Molar mass
225.28 g/mol
Exact mass
224.9918 Da
Melting point
156–157 °C
logP
2.47Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
6295-57-4
SMILES
O=C(O)CSc1nc2ccccc2s1
InChIKey
ZZUQWNYNSKJLPI-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)

Weigh it out

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

Names and synonyms

11 names
  • Acetic acid, 2-(2-benzothiazolylthio)-
  • Acetic acid, (2-benzothiazolylthio)-
  • S-2-Benzothiazolylthioglycolic acid
  • 2-Carboxymethylthiobenzothiazole
  • (2-Benzothiazolylthio)acetic acid
  • Sanbit ABT
  • NSC 11891
  • NSC 4443
  • (1,3-Benzothiazol-2-ylsulfanyl)acetic acid
  • 2-(Benzo[d]thiazol-2-ylthio)acetic acid
  • 2-(1,3-Benzothiazol-2-ylsulfanyl)acetic acid

Work with 2-(2-Benzothiazolylthio)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

Accelerator dm120-78-553 % similar (Phenylthio)acetic acid103-04-851 % similar Tcmtb21564-17-050 % similar 2-(Methylthio)benzothiazole615-22-549 % similar 2-[(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]acetic acid53723-88-947 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-045 % similar 2-(4-Pyridinylthio)acetic acid10351-19-644 % similar 2-(4-Morpholinothio)benzothiazole102-77-243 % similar

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

Elsewhere

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