ISDA: 9UFD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EO8

IUPAC Name: (2~{Z})-3-ethyl-2-[(~{E})-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(/C=C/c1[nH+]c2ccccc2s1)=C1\Nc2ccccc2S1

InChI: InChI=1S/C17H12N2S2/c1-3-8-14-12(6-1)18-16(20-14)10-5-11-17-19-13-7-2-4-9-15(13)21-17/h1-11,18H/p+1/b11-5+,16-10-

InChI Key: XCUFEVFJYDPTIO-LKOZMHMKSA-O

Physiochemical Descriptor:

Formula: C21 H21 N2 S2

Molecular weight: 365.535

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{Z})-3-ethyl-2-[(~{E})-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
InChIKey	InChI	1.06	JGLWGLKNDHZFAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(\Sc2ccccc12)=C\C=C\c3sc4ccccc4[n+]3CC
SMILES	CACTVS	3.385	CCN1C(Sc2ccccc12)=CC=Cc3sc4ccccc4[n+]3CC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[n+]1c2ccccc2sc1/C=C/C=C\3/N(c4ccccc4S3)CC
SMILES	OpenEye OEToolkits	2.0.7	CC[n+]1c2ccccc2sc1C=CC=C3N(c4ccccc4S3)CC

Chemical Database Mapping