ISDA: 9T4X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JTL

IUPAC Name: 2-azanyl-1,3-benzothiazole-6-sulfonamide

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: C7 H7 N3 O2 S2

Molecular weight: 229.279

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H7N3O2S2/c8-7-10-5-2-1-4(14(9,11)12)3-6(5)13-7/h1-3H,(H2,8,10)(H2,9,11,12)
InChIKey	InChI	1.06	CGJUKQLMOOVGOC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc2cc(ccc2n1)[S](N)(=O)=O
SMILES	CACTVS	3.385	Nc1sc2cc(ccc2n1)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1S(=O)(=O)N)sc(n2)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1S(=O)(=O)N)sc(n2)N