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72O : Summary

Code

72O

One-letter code

X

Molecule name

2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole

Formula

C14 H12 Cl N3 O S

Formal charge

0

Molecular weight

305.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nc(COc2cccc(Cl)c2)sc1c3[nH]ncc3
SMILES OpenEye OEToolkits 2.0.5 Cc1c(sc(n1)COc2cccc(c2)Cl)c3ccn[nH]3
Canonical SMILES CACTVS 3.385 Cc1nc(COc2cccc(Cl)c2)sc1c3[nH]ncc3
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(sc(n1)COc2cccc(c2)Cl)c3ccn[nH]3

IUPAC InChI

InChI=1S/C14H12ClN3OS/c1-9-14(12-5-6-16-18-12)20-13(17-9)8-19-11-4-2-3-10(15)7-11/h2-7H,8H2,1H3,(H,16,18)

IUPAC InChI key

NTAUPEMIWLSANJ-UHFFFAOYSA-N
72O

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-17

Last modified at

2016-09-30

Status

Released

Obsoleted

Not Assigned