2-(2-Benzothiazolylthio)acetic acid

C₉H₇NO₂S₂CAS 6295-57-4225.28 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

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 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed99.4% of notifiers
H318 Causes serious eye damage73.5% of notifiers
H319 Causes serious eye irritation26.5% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child73.5% of notifiers
H411 Toxic to aquatic life with long lasting effects25.8% of notifiers
H412 Harmful to aquatic life with long lasting effects73.5% of notifiers

Aggregated from 155 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P305+P354+P338, P317, P318, P330, P337+P317, P391, P405, P501

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 (2-Benzimidazolylthio)-acetic acid3042-00-052 % similar (Phenylthio)acetic acid103-04-851 % similar TCMTB21564-17-050 % similar 2-(Methylthio)benzothiazole615-22-549 % similar ((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 (4-Pyridylthio)acetic acid10351-19-644 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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