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9D4 : Summary

Code

9D4

One-letter code

X

Molecule name

N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine
OpenEye OEToolkits 2.0.6 ~{N}-[(3-fluorophenyl)methyl]-6-pyridin-4-yl-1,3-benzothiazol-2-amine

Formula

C19 H14 F N3 S

Formal charge

0

Molecular weight

335.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c2ccc(c1ccncc1)cc2sc3NCc4cccc(F)c4
SMILES CACTVS 3.385 Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4
Canonical SMILES CACTVS 3.385 Fc1cccc(CNc2sc3cc(ccc3n2)c4ccncc4)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)F)CNc2nc3ccc(cc3s2)c4ccncc4

IUPAC InChI

InChI=1S/C19H14FN3S/c20-16-3-1-2-13(10-16)12-22-19-23-17-5-4-15(11-18(17)24-19)14-6-8-21-9-7-14/h1-11H,12H2,(H,22,23)

IUPAC InChI key

KCSSSFZRQGBLKE-UHFFFAOYSA-N
9D4

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-20

Last modified at

2018-01-26

Status

Released

Obsoleted

Not Assigned