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3HT : Summary

Code

3HT

One-letter code

X

Molecule name

5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione
OpenEye OEToolkits 1.5.0 5-[3-(4-methoxyphenyl)benzimidazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

Formula

C16 H12 N4 O2 S

Formal charge

0

Molecular weight

324.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C1OC(=NN1)c4cc2c(ncn2c3ccc(OC)cc3)cc4
SMILES CACTVS 3.341 COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O4
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)n2cnc3c2cc(cc3)C4=NNC(=S)O4
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O4
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)n2cnc3c2cc(cc3)C4=NNC(=S)O4

IUPAC InChI

InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)

IUPAC InChI key

QBVJMUOTMRYUKR-UHFFFAOYSA-N
3HT

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned