ISDA: 45TX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MJY

IUPAC Name: (5~{Z})-5-[(3,5-dimethyl-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=S)S/C1=C\c1ccccc1

InChI: InChI=1S/C10H7NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)/b8-6-

InChI Key: OONWCXLYKDWKOU-VURMDHGXSA-N

Physiochemical Descriptor:

Formula: C12 H11 N O2 S2

Molecular weight: 265.351

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	(5~{Z})-5-[(3,5-dimethyl-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H11NO2S2/c1-6-3-8(4-7(2)10(6)14)5-9-11(15)13-12(16)17-9/h3-5,14H,1-2H3,(H,13,15,16)/b9-5-
InChIKey	InChI	1.06	NPYSSQZXRXNSQT-UITAMQMPSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(cc(C)c1O)\C=C\2SC(=S)NC\2=O
SMILES	CACTVS	3.385	Cc1cc(cc(C)c1O)C=C2SC(=S)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1O)C)/C=C\2/C(=O)NC(=S)S2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1O)C)C=C2C(=O)NC(=S)S2