1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)

C21H21N11O2S6 — CID 159596661

IUPAC1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
SMILESc1cnsc1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1.c1cscn1.c1ncon1.c1nncs1
InChIInChI=1S/C3H3NO.4C3H3NS.C2H2N2O.2C2H2N2S/c3*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h5*1-3H;3*1-2H
InChIKeyMKXZDNLEXKWCEM-UHFFFAOYSA-N
MW651.88 g/mol
LogP6.39
Rot. Bonds

About 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)

1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) (PubChem CID 159596661) has the molecular formula C21H21N11O2S6 and a molecular weight of 651.88 g/mol. Its IUPAC name is 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole).

Molecular Properties

Compound Name1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
PubChem CID159596661
Molecular FormulaC21H21N11O2S6
Molecular Weight651.88 g/mol
Exact Mass651.02
IUPAC Name1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
SMILESc1cnsc1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1.c1cscn1.c1ncon1.c1nncs1
InChIInChI=1S/C3H3NO.4C3H3NS.C2H2N2O.2C2H2N2S/c3*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h5*1-3H;3*1-2H
InChIKeyMKXZDNLEXKWCEM-UHFFFAOYSA-N
XLogP6.39
TPSA168.07 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Related Compounds

1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
CID 157227576
Dodecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;bis(1,2,5-oxadiazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 157625875
1,2,4-oxadiazole;1,2,5-oxadiazole;1,3-oxazole;bis(1H-pyrazole);bis(thiadiazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole);2H-triazole
CID 158070903
1H-imidazole;octakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 159190259
Oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);1,3-oxazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,3-thiazole
CID 159314954
oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 160290367
Dodecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 161012795

Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)?
The IUPAC name of 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) (CID 159596661) is 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole).
What is the SMILES notation for 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)?
The canonical SMILES for 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) is c1cnsc1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1.c1cscn1.c1ncon1.c1nncs1.
What is the InChIKey of 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)?
The InChIKey is MKXZDNLEXKWCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO.4C3H3NS.C2H2N2O.2C2H2N2S/c3*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h5*1-3H;3*1-2H.
What are the key properties of 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)?
1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) has a molecular weight of 651.88 g/mol, XLogP of 6.39, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) is sourced from PubChem (CID 159596661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).