2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole

C42H24N6O2S — CID 141328708

IUPAC2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2sc(-c3cc(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5[nH]4)c3-c3n[nH]c4ccccc34)cc2c1
InChIInChI=1S/C42H24N6O2S/c1-10-20-34-23(11-1)21-35(51-34)26-22-27(39-25-13-3-8-18-32(25)50-48-39)37(42-45-31-17-7-9-19-33(31)49-42)38(41-43-29-15-5-6-16-30(29)44-41)36(26)40-24-12-2-4-14-28(24)46-47-40/h1-22H,(H,43,44)(H,46,47)
InChIKeyKLLUBAHGDDAAIY-UHFFFAOYSA-N
MW676.76 g/mol
LogP11.27
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 141328708) has the molecular formula C42H24N6O2S and a molecular weight of 676.76 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
PubChem CID141328708
Molecular FormulaC42H24N6O2S
Molecular Weight676.76 g/mol
Exact Mass676.17
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2sc(-c3cc(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5[nH]4)c3-c3n[nH]c4ccccc34)cc2c1
InChIInChI=1S/C42H24N6O2S/c1-10-20-34-23(11-1)21-35(51-34)26-22-27(39-25-13-3-8-18-32(25)50-48-39)37(42-45-31-17-7-9-19-33(31)49-42)38(41-43-29-15-5-6-16-30(29)44-41)36(26)40-24-12-2-4-14-28(24)46-47-40/h1-22H,(H,43,44)(H,46,47)
InChIKeyKLLUBAHGDDAAIY-UHFFFAOYSA-N
XLogP11.27
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)-6-(1,2-benzoxazol-3-yl)-3-indazol-1-ylphenyl]-1,3-benzoxazole
CID 140978005
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
CID 140991667
2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141026524
2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141036240
2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141037705
2-[7-(furan-2-yl)-1-(1H-indol-2-yl)-3-(1,2-oxazol-3-yl)-5-pyrazin-2-yl-3-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-yl-1-thiophen-2-ylisoindol-2-yl]-1,3-oxazole
CID 141049907
2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole
CID 141050969
2-[5-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-imidazol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141050975
2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole
CID 141059167
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(triazin-4-yl)-1,3-benzoxazole
CID 141085177
2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole
CID 141091614
2-[4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
CID 141091622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole (CID 141328708) is 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole is c1ccc2sc(-c3cc(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c(-c4nc5ccccc5[nH]4)c3-c3n[nH]c4ccccc34)cc2c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole?
The InChIKey is KLLUBAHGDDAAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6O2S/c1-10-20-34-23(11-1)21-35(51-34)26-22-27(39-25-13-3-8-18-32(25)50-48-39)37(42-45-31-17-7-9-19-33(31)49-42)38(41-43-29-15-5-6-16-30(29)44-41)36(26)40-24-12-2-4-14-28(24)46-47-40/h1-22H,(H,43,44)(H,46,47).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole?
2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 676.76 g/mol, XLogP of 11.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141328708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).