ISDA: 8VY1

A1AEF
K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AEF

IUPAC Name: 3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(C[n+]1c(/C=C2\C=CNc3ccccc32)sc2ccccc21)NCc1ccccc1

InChI: InChI=1S/C26H21N3OS/c30-25(28-17-19-8-2-1-3-9-19)18-29-23-12-6-7-13-24(23)31-26(29)16-20-14-15-27-22-11-5-4-10-21(20)22/h1-16H,17-18H2,(H,28,30)/p+1

InChI Key: XWSVRQVCJOXMQS-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C27 H23 F N3 O S

Molecular weight: 456.554

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
OpenEye OEToolkits	2.0.7	~{N}-[(2-fluorophenyl)methyl]-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccccc1CNC(=O)C[n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21
InChI	InChI	1.06	InChI=1S/C27H22FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-16H,17-18H2,1H3/p+1
InChIKey	InChI	1.06	OXVKKJDNZJSEON-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15
SMILES	CACTVS	3.385	CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5ccccc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1cccc5
SMILES	OpenEye OEToolkits	2.0.7	CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)c5c1cccc5

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