ISDA: 8V3D

A1AFC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AFC

IUPAC Name: 2,4,5-trimethyl-1,3-thiazole

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 H9 N S

Molecular weight: 127.207

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 8

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2,4,5-trimethyl-1,3-thiazole
OpenEye OEToolkits	2.0.7	2,4,5-trimethyl-1,3-thiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1sc(C)nc1C
InChI	InChI	1.06	InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
InChIKey	InChI	1.06	BAMPVSWRQZNDQC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(C)c(C)n1
SMILES	CACTVS	3.385	Cc1sc(C)c(C)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)C)C

Chemical Database Mapping

Database	Reference ID
PubChem	61653
ChEBI	CHEBI:78738
SureChEMBL	77218
HMDB	HMDB0033155