ISDA: 7IN9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COM

IUPAC Name: (3M)-3-(2-methyl-1,3-thiazol-4-yl)pyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(-c2cscn2)c1

InChI: InChI=1S/C8H6N2S/c1-2-7(4-9-3-1)8-5-11-6-10-8/h1-6H

InChI Key: RZKQYJBPWHFSAT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 N2 S

Molecular weight: 176.238

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3M)-3-(2-methyl-1,3-thiazol-4-yl)pyridine
OpenEye OEToolkits	3.1.0.0	2-methyl-4-pyridin-3-yl-1,3-thiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1nc(cs1)c1cnccc1
InChI	InChI	1.06	InChI=1S/C9H8N2S/c1-7-11-9(6-12-7)8-3-2-4-10-5-8/h2-6H,1H3
InChIKey	InChI	1.06	PVUGYBMZXNBOPD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1scc(n1)c2cccnc2
SMILES	CACTVS	3.385	Cc1scc(n1)c2cccnc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1nc(cs1)c2cccnc2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1nc(cs1)c2cccnc2

Chemical Database Mapping