2-[[(1,1-Dimethylethoxy)carbonyl]amino]-6-benzothiazolecarboxylic acid

C13H14N2O4SCAS 225525-50-8294.32 g/mol

Open in Covalent MOL file
OONHNOOHS
Carboxylic acid

Properties

Molecular formula
C13H14N2O4S
Molar mass
294.32 g/mol
Exact mass
294.0674 Da
logP
3.36Crippen estimate
Polar surface area
92.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
225525-50-8
SMILES
CC(C)(C)OC(O)=Nc1nc2ccc(C(=O)O)cc2s1
InChIKey
HMAATCOHUYHORT-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O4S/c1-13(2,3)19-12(18)15-11-14-8-5-4-7(10(16)17)6-9(8)20-11/h4-6H,1-3H3,(H,16,17)(H,14,15,18)

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Names and synonyms

6 names
  • 6-Benzothiazolecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-
  • 2-tert-Butoxycarbonylaminobenzothiazole-6-carboxylic acid
  • 2-(N-tert-Butoxycarbonylamino)benzothiazole-6-carboxylic acid
  • 2-(tert-Butoxycarbonylamino)-4-benzothiazole-6-carboxylic acid
  • 2-[[(tert-Butoxy)carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
  • 2-(((1,1-Dimethylethoxy)carbonyl)amino)-6-benzothiazolecarboxylic acid

Work with 2-[[(1,1-Dimethylethoxy)carbonyl]amino]-6-benzothiazolecarboxylic 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

4-(((1,1-Dimethylethoxy)carbonyl)amino)-1-methyl-1H-imidazole-2-carboxylic acid128293-64-144 % similar 6-Benzothiazolecarboxylic acid3622-35-342 % similar 5-tert-Butoxycarbonylamino-2-chloroisonicotinic acid171178-46-442 % similar 2,3-Dimethylquinoxaline-6-carboxylic acid17635-26-640 % similar Boc-4-abz-oh66493-39-840 % similar Boc-3-aminobenzoic acid111331-82-940 % similar 2,1,3-Benzothiadiazole-5-carboxylic acid16405-98-439 % similar 2-Methyl-6-quinolinecarboxylic acid635-80-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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