ISDA: 6B37

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CGD

IUPAC Name: 1,3-benzothiazol-2-ol

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 H5 N O S

Molecular weight: 151.186

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1,3-benzothiazol-2-ol
OpenEye OEToolkits	2.0.6	1,3-benzothiazol-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc2c(c1)sc(O)n2
InChI	InChI	1.03	InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey	InChI	1.03	YEDUAINPPJYDJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1sc2ccccc2n1
SMILES	CACTVS	3.385	Oc1sc2ccccc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)nc(s2)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)nc(s2)O

Chemical Database Mapping