ISDA: 9T4W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JTK

IUPAC Name: 2-azanyl-1,3-benzothiazole-6-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2scnc2c1

InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChI Key: IOJUPLGTWVMSFF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H6 N2 O2 S

Molecular weight: 194.210

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-azanyl-1,3-benzothiazole-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H6N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
InChIKey	InChI	1.06	ZEAKWWWXCZMODH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc2cc(ccc2n1)C(O)=O
SMILES	CACTVS	3.385	Nc1sc2cc(ccc2n1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)sc(n2)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)O)sc(n2)N