Chemical Components in the PDB

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I5I : Summary

Code

I5I

One-letter code

X

Molecule name

2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

Synonyms

2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
OpenEye OEToolkits 1.7.0 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole

Formula

C12 H9 N3 O S

Formal charge

0

Molecular weight

243.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C=N\c3cc1c(oc(c1)C2=NCCN2)cc3
SMILES CACTVS 3.370 S=C=Nc1ccc2oc(cc2c1)C3=NCCN3
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3
Canonical SMILES CACTVS 3.370 S=C=Nc1ccc2oc(cc2c1)C3=NCCN3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3

IUPAC InChI

InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)

IUPAC InChI key

RUDBUHTXVGVWTA-UHFFFAOYSA-N
I5I

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned