3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole

C28H14N6OS2 — CID 126749773

IUPAC3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole
SMILESc1ccc2c(c1)sc1nc3c(-c4noc(-c5cccc6c5nc5sc7ccccc7n56)n4)cccc3n12
InChIInChI=1S/C28H14N6OS2/c1-3-13-21-17(9-1)33-19-11-5-7-15(23(19)29-27(33)36-21)25-31-26(35-32-25)16-8-6-12-20-24(16)30-28-34(20)18-10-2-4-14-22(18)37-28/h1-14H
InChIKeyDQEOORWFUGHCCJ-UHFFFAOYSA-N
MW514.60 g/mol
LogP7.43
Rot. Bonds2

About 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole

3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole (PubChem CID 126749773) has the molecular formula C28H14N6OS2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole
PubChem CID126749773
Molecular FormulaC28H14N6OS2
Molecular Weight514.60 g/mol
Exact Mass514.07
IUPAC Name3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole
SMILESc1ccc2c(c1)sc1nc3c(-c4noc(-c5cccc6c5nc5sc7ccccc7n56)n4)cccc3n12
InChIInChI=1S/C28H14N6OS2/c1-3-13-21-17(9-1)33-19-11-5-7-15(23(19)29-27(33)36-21)25-31-26(35-32-25)16-8-6-12-20-24(16)30-28-34(20)18-10-2-4-14-22(18)37-28/h1-14H
InChIKeyDQEOORWFUGHCCJ-UHFFFAOYSA-N
XLogP7.43
TPSA73.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole?
The IUPAC name of 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole (CID 126749773) is 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole is c1ccc2c(c1)sc1nc3c(-c4noc(-c5cccc6c5nc5sc7ccccc7n56)n4)cccc3n12.
What is the InChIKey of 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole?
The InChIKey is DQEOORWFUGHCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N6OS2/c1-3-13-21-17(9-1)33-19-11-5-7-15(23(19)29-27(33)36-21)25-31-26(35-32-25)16-8-6-12-20-24(16)30-28-34(20)18-10-2-4-14-22(18)37-28/h1-14H.
What are the key properties of 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole?
3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole has a molecular weight of 514.60 g/mol, XLogP of 7.43, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 126749773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).