chempirical

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

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

5 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

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 Boc-3-aminobenzoic acid111331-82-940 % similar (Αz)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-α-propylidene-4-thiazoleacetic acid86978-24-738 % similar Boc-3-aminomethylbenzoic acid117445-22-438 % similar 1,1-Dimethylethyl N-3-furanylcarbamate56267-48-237 % similar 2,1,3-Benzoxadiazole-5-carboxylic acid19155-88-537 % similar

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

Elsewhere

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