ISDA: 9ZKG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C2O

IUPAC Name: (5Z)-3-butyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)/C(=C/c2ccccc2)S1

InChI: InChI=1S/C10H7NO2S/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: SGIZECXZFLAGBW-VURMDHGXSA-N

Physiochemical Descriptor:

Formula: C14 H13 Cl2 N O3 S

Molecular weight: 346.229

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5Z)-3-butyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits	3.1.0.0	(5~{Z})-5-[[3,5-bis(chloranyl)-4-oxidanyl-phenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1S\C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CCCC
InChI	InChI	1.06	InChI=1S/C14H13Cl2NO3S/c1-2-3-4-17-13(19)11(21-14(17)20)7-8-5-9(15)12(18)10(16)6-8/h5-7,18H,2-4H2,1H3
InChIKey	InChI	1.06	VRDHBRVIYKLQMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCN1C(=O)SC(=C\c2cc(Cl)c(O)c(Cl)c2)/C1=O
SMILES	CACTVS	3.385	CCCCN1C(=O)SC(=Cc2cc(Cl)c(O)c(Cl)c2)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCN1C(=O)/C(=C/c2cc(c(c(c2)Cl)O)Cl)/SC1=O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCN1C(=O)C(=Cc2cc(c(c(c2)Cl)O)Cl)SC1=O

Chemical Database Mapping

Database	Reference ID
PubChem	2927633