ISDA: 9M90

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EM7

IUPAC Name: 2,4-dimethyl-1,3-thiazole-5-carboxylic acid

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 H7 N O2 S

Molecular weight: 157.190

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,4-dimethyl-1,3-thiazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
InChIKey	InChI	1.06	MQGBARXPCXAFRZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(C(O)=O)c(C)n1
SMILES	CACTVS	3.385	Cc1sc(C(O)=O)c(C)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)C)C(=O)O

Chemical Database Mapping