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

C21H12N4OS — CID 126749769

IUPAC2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3cccc4c3sc3nc5ccccc5n34)o2)cc1
InChIInChI=1S/C21H12N4OS/c1-2-7-13(8-3-1)19-23-24-20(26-19)14-9-6-12-17-18(14)27-21-22-15-10-4-5-11-16(15)25(17)21/h1-12H
InChIKeySDJPKCZNECDRRF-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.42
Rot. Bonds2

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

2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole (PubChem CID 126749769) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole
PubChem CID126749769
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3cccc4c3sc3nc5ccccc5n34)o2)cc1
InChIInChI=1S/C21H12N4OS/c1-2-7-13(8-3-1)19-23-24-20(26-19)14-9-6-12-17-18(14)27-21-22-15-10-4-5-11-16(15)25(17)21/h1-12H
InChIKeySDJPKCZNECDRRF-UHFFFAOYSA-N
XLogP5.42
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole (CID 126749769) is 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3cccc4c3sc3nc5ccccc5n34)o2)cc1.
What is the InChIKey of 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole?
The InChIKey is SDJPKCZNECDRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-2-7-13(8-3-1)19-23-24-20(26-19)14-9-6-12-17-18(14)27-21-22-15-10-4-5-11-16(15)25(17)21/h1-12H.
What are the key properties of 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole?
2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole has a molecular weight of 368.42 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 126749769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).