ISDA: 9QSE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I96

IUPAC Name: ~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1=NCCS1)c1cncs1

InChI: InChI=1S/C7H7N3OS2/c11-6(5-3-8-4-13-5)10-7-9-1-2-12-7/h3-4H,1-2H2,(H,9,10,11)

InChI Key: INWLNIRHIJEELP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H11 N3 O S2

Molecular weight: 241.333

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H11N3OS2/c1-5-7(15-6(2)11-5)8(13)12-9-10-3-4-14-9/h3-4H2,1-2H3,(H,10,12,13)
InChIKey	InChI	1.06	KQJWNYWFLQHGJP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(C(=O)NC2=NCCS2)c(C)n1
SMILES	CACTVS	3.385	Cc1sc(C(=O)NC2=NCCS2)c(C)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)C)C(=O)NC2=NCCS2
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)C)C(=O)NC2=NCCS2

Chemical Database Mapping

Database	Reference ID
PubChem	53510809
ZINC	ZINC000065517389