XLP
Summary
Name: | 1,3-benzothiazole-6-carboxylic acid |
Formula: | C8 H5 N O2 S |
Formal charge: | 0 |
Formula weight: | 179.196 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 1,3-benzothiazole-6-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | 1,3-benzothiazole-6-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1csc2cc(C(O)=O)ccc12 |
InChI | InChI | 1.03 | InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11) |
InChIKey | InChI | 1.03 | DMPZJACLHDWUFS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2ncsc2c1 |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc2ncsc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)O)scn2 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)O)scn2 |