ISDA: 9X2I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EYY

IUPAC Name: ~{N}-(5-chloranyl-1,3-thiazol-2-yl)-~{N}-methyl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cscn1

InChI: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H

InChI Key: FZWLAAWBMGSTSO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H7 Cl N2 O S

Molecular weight: 190.651

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(5-chloranyl-1,3-thiazol-2-yl)-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H7ClN2OS/c1-4(10)9(2)6-8-3-5(7)11-6/h3H,1-2H3
InChIKey	InChI	1.06	RNSWIQNJZRCXMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(C)=O)c1sc(Cl)cn1
SMILES	CACTVS	3.385	CN(C(C)=O)c1sc(Cl)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N(C)c1ncc(s1)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N(C)c1ncc(s1)Cl