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

C21H12N4OS — CID 126749776

IUPAC3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2nc(-c3cccc4c3nc3sc5ccccc5n34)no2)cc1
InChIInChI=1S/C21H12N4OS/c1-2-7-13(8-3-1)20-23-19(24-26-20)14-9-6-11-16-18(14)22-21-25(16)15-10-4-5-12-17(15)27-21/h1-12H
InChIKeyXHESSVXNSHHCPK-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.42
Rot. Bonds2

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

3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole (PubChem CID 126749776) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole
PubChem CID126749776
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole
SMILESc1ccc(-c2nc(-c3cccc4c3nc3sc5ccccc5n34)no2)cc1
InChIInChI=1S/C21H12N4OS/c1-2-7-13(8-3-1)20-23-19(24-26-20)14-9-6-11-16-18(14)22-21-25(16)15-10-4-5-12-17(15)27-21/h1-12H
InChIKeyXHESSVXNSHHCPK-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 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole (CID 126749776) is 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole is c1ccc(-c2nc(-c3cccc4c3nc3sc5ccccc5n34)no2)cc1.
What is the InChIKey of 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole?
The InChIKey is XHESSVXNSHHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-2-7-13(8-3-1)20-23-19(24-26-20)14-9-6-11-16-18(14)22-21-25(16)15-10-4-5-12-17(15)27-21/h1-12H.
What are the key properties of 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole?
3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-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 3-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 126749776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).