ISDA: 31XQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KCK

IUPAC Name: 2-(1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2ccc3occc3c2)n1

InChI: InChI=1S/C11H7NOS/c1-2-10-8(3-5-13-10)7-9(1)11-12-4-6-14-11/h1-7H

InChI Key: RHFSJECGINKTRU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H7 N O3 S

Molecular weight: 245.254

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H7NO3S/c14-12(15)10-6-13-11(17-10)8-1-2-9-7(5-8)3-4-16-9/h1-6H,(H,14,15)
InChIKey	InChI	1.06	WIZUUORAINUPGV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1sc(nc1)c2ccc3occc3c2
SMILES	CACTVS	3.385	OC(=O)c1sc(nc1)c2ccc3occc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cco2)cc1c3ncc(s3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cco2)cc1c3ncc(s3)C(=O)O