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5H6 : Summary

Code

5H6

One-letter code

X

Molecule name

5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
OpenEye OEToolkits 1.9.2 5-(5-chloranylthiophen-2-yl)-1,2-oxazole-3-carboxylic acid

Formula

C8 H4 Cl N O3 S

Formal charge

0

Molecular weight

229.64 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(c1cc(C(O)=O)no1)sc(c2)Cl
SMILES CACTVS 3.385 OC(=O)c1cc(on1)c2sc(Cl)cc2
SMILES OpenEye OEToolkits 1.9.2 c1cc(sc1c2cc(no2)C(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(on1)c2sc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(sc1c2cc(no2)C(=O)O)Cl

IUPAC InChI

InChI=1S/C8H4ClNO3S/c9-7-2-1-6(14-7)5-3-4(8(11)12)10-13-5/h1-3H,(H,11,12)

IUPAC InChI key

JMQBVJRNJFBDFK-UHFFFAOYSA-N
5H6

wwPDB Information

Atom count

18 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-24

Last modified at

2016-09-30

Status

Released

Obsoleted

Not Assigned