chempirical

2-Mercapto-5-benzimidazolecarboxylic acid

C8H6N2O2SCAS 58089-25-1194.21 g/mol

Open in Covalent MOL file
OOHNHSNH
Carboxylic acid

Properties

Molecular formula
C8H6N2O2S
Molar mass
194.21 g/mol
Exact mass
194.0150 Da
logP
1.92Crippen estimate
Polar surface area
68.9 Ų
H-bond donors / acceptors
3 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
58089-25-1
SMILES
C1=CC2=C(C=C1C(=O)O)NC(=S)N2
InChIKey
DCRZVUIGGYMOBI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)

Weigh it out

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Names and synonyms

1 names
  • 2-Sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

Work with 2-Mercapto-5-benzimidazolecarboxylic 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

Indole-2,5-dicarboxylic acid117140-77-953 % similar 1H-Indole-5-carboxylic acid1670-81-150 % similar 1H-Indole-6-carboxylic acid1670-82-250 % similar 2,6-Naphthalenedicarboxylic acid1141-38-448 % similar 2-Methyl-1H-1,3-benzodiazole-5-carboxylic acid709-19-348 % similar 1H-Benzimidazole-5-carboxylic acid15788-16-648 % similar 1H-Indazole-6-carboxylic acid704-91-648 % similar Terephthalic acid100-21-047 % similar

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

Same formula

(4-Nitrophenyl)methyl thiocyanate13287-49-5 2-Methyl-4-nitrophenyl isothiocyanate135805-96-8 Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-4 4-Methyl-2-nitrophenyl isothiocyanate17614-74-3 2-Amino-6-benzothiazolecarboxylic acid93-85-6

Elsewhere

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