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
Database Reference ID
ChEMBL CHEMBL2164538
PubChem 600616
SureChEMBL 9571662
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