ISDA: 9QSD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I94

IUPAC Name: 2-ethyl-~{N}-methylsulfonyl-1,3-thiazole-5-carboxamide

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: C7 H10 N2 O3 S2

Molecular weight: 234.296

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-ethyl-~{N}-methylsulfonyl-1,3-thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H10N2O3S2/c1-3-6-8-4-5(13-6)7(10)9-14(2,11)12/h4H,3H2,1-2H3,(H,9,10)
InChIKey	InChI	1.06	OOCVOVZTKMAONF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1sc(cn1)C(=O)N[S](C)(=O)=O
SMILES	CACTVS	3.385	CCc1sc(cn1)C(=O)N[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1ncc(s1)C(=O)NS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1ncc(s1)C(=O)NS(=O)(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	47425444