ISDA: 12GR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DB1

IUPAC Name: 5-(thiophen-2-yl)-1,2-oxazole-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2ccno2)c1

InChI: InChI=1S/C7H5NOS/c1-2-7(10-5-1)6-3-4-8-9-6/h1-5H

InChI Key: KNRAAHWCKJMGNF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H5 N O3 S

Molecular weight: 195.195

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1noc(c1)c1cccs1
InChI	InChI	1.06	InChI=1S/C8H5NO3S/c10-8(11)5-4-6(12-9-5)7-2-1-3-13-7/h1-4H,(H,10,11)
InChIKey	InChI	1.06	OBTRHBQUXRJHJR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(on1)c2sccc2
SMILES	CACTVS	3.385	OC(=O)c1cc(on1)c2sccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)c2cc(no2)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)c2cc(no2)C(=O)O