Basic information
- Standard SMILES
O=C(O)c1nc2ccccc2s1- InChIKey
UUVDQMYRPUHXPB-UHFFFAOYSA-N- Molecular formula
- C8H5NO2S
- Average molar mass
- 179.2 g/mol
- Monoisotopic mass
- 179.0040994
Overview
See also: 1,3-Benzothiazole-2-carboxylic acid hydrate (annotation moved to).
Names & identifiers
- Preferred name
- 1,3-Benzothiazole-2-carboxylic acid
- IUPAC
- 1,3-benzothiazole-2-carboxylic acid
Names & synonyms
1,3-Benzothiazole-2-carboxylic acidDTXSID40342850RefChem:1052715DTXCID00293930Benzothiazole-2-carboxylic acid3622-04-62-benzothiazolecarboxylic acidbenzo[d]thiazole-2-carboxylic acidMFCD02682025CHEMBL5396422-carboxybenzothiazolebenzothiazole-2-carboxylic
Show more names
SCHEMBL836745SCHEMBL2170056SCHEMBL5263973SCHEMBL287272911,3-benzothiazol-2-carboxylic acidBDBM50414196GEO-00279AKOS005256944
Database identifiers
- CAS
3622-04-6- PubChem CID
- 585053
- DTXSID
DTXSID40342850- ChEMBL
CHEMBL539642- Nikkaji
- J79.825H
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 197
Related reactions
17 records
Linked notes
Loading…