ISDA: 14UO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DNY

IUPAC Name: 4-methyl-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2nccs2)c1

InChI: InChI=1S/C7H5NS2/c1-2-6(9-4-1)7-8-3-5-10-7/h1-5H

InChI Key: OYTKXVQRRLZCDC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H7 N O2 S2

Molecular weight: 225.287

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-methyl-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylic acid
OpenEye OEToolkits	3.1.0.0	4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1sc(nc1C)c1sccc1
InChI	InChI	1.06	InChI=1S/C9H7NO2S2/c1-5-7(9(11)12)14-8(10-5)6-3-2-4-13-6/h2-4H,1H3,(H,11,12)
InChIKey	InChI	1.06	DSMGYNWKEJBPKW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(sc1C(O)=O)c2sccc2
SMILES	CACTVS	3.385	Cc1nc(sc1C(O)=O)c2sccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(sc(n1)c2cccs2)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(sc(n1)c2cccs2)C(=O)O