ISDA: 3WK8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S0E

IUPAC Name: 6-(trifluoromethyl)-1,3-benzothiazol-2-amine

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 H5 F3 N2 S

Molecular weight: 218.199

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-(trifluoromethyl)-1,3-benzothiazol-2-amine
OpenEye OEToolkits	1.7.6	6-(trifluoromethyl)-1,3-benzothiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc2nc(sc2c1)N
InChI	InChI	1.03	InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
InChIKey	InChI	1.03	WEDYEBJLWMPPOK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc2cc(ccc2n1)C(F)(F)F
SMILES	CACTVS	3.385	Nc1sc2cc(ccc2n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1C(F)(F)F)sc(n2)N
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1C(F)(F)F)sc(n2)N

Chemical Database Mapping