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

C28H15N7OS — CID 172539378

IUPAC2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole
SMILESc1ccc2c(c1)nc1[nH]c3c(-c4nnc(-c5cccc6c5sc5nc7ccccc7n56)o4)cccc3n12
InChIInChI=1S/C28H15N7OS/c1-3-11-19-17(9-1)29-27-31-23-15(7-5-13-21(23)34(19)27)25-32-33-26(36-25)16-8-6-14-22-24(16)37-28-30-18-10-2-4-12-20(18)35(22)28/h1-14H,(H,29,31)
InChIKeyQTQSEGWIDQTSFM-UHFFFAOYSA-N
MW497.54 g/mol
LogP6.70
Rot. Bonds2

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

2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole (PubChem CID 172539378) has the molecular formula C28H15N7OS and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole
PubChem CID172539378
Molecular FormulaC28H15N7OS
Molecular Weight497.54 g/mol
Exact Mass497.11
IUPAC Name2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole
SMILESc1ccc2c(c1)nc1[nH]c3c(-c4nnc(-c5cccc6c5sc5nc7ccccc7n56)o4)cccc3n12
InChIInChI=1S/C28H15N7OS/c1-3-11-19-17(9-1)29-27-31-23-15(7-5-13-21(23)34(19)27)25-32-33-26(36-25)16-8-6-14-22-24(16)37-28-30-18-10-2-4-12-20(18)35(22)28/h1-14H,(H,29,31)
InChIKeyQTQSEGWIDQTSFM-UHFFFAOYSA-N
XLogP6.70
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole (CID 172539378) is 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole is c1ccc2c(c1)nc1[nH]c3c(-c4nnc(-c5cccc6c5sc5nc7ccccc7n56)o4)cccc3n12.
What is the InChIKey of 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is QTQSEGWIDQTSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N7OS/c1-3-11-19-17(9-1)29-27-31-23-15(7-5-13-21(23)34(19)27)25-32-33-26(36-25)16-8-6-14-22-24(16)37-28-30-18-10-2-4-12-20(18)35(22)28/h1-14H,(H,29,31).
What are the key properties of 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole?
2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 497.54 g/mol, XLogP of 6.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-benzimidazolo[1,2-a]benzimidazol-4-yl)-5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 172539378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).