4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole

C36H20N6O2S — CID 141328763

IUPAC4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole
SMILESc1ccc2sc(-c3cc4onc(-c5nc6ccccc6o5)c4c(-c4nc5ccccc5[nH]4)c3-c3n[nH]c4ccccc34)cc2c1
InChIInChI=1S/C36H20N6O2S/c1-8-16-28-19(9-1)17-29(45-28)21-18-27-31(34(42-44-27)36-39-25-14-6-7-15-26(25)43-36)32(35-37-23-12-4-5-13-24(23)38-35)30(21)33-20-10-2-3-11-22(20)40-41-33/h1-18H,(H,37,38)(H,40,41)
InChIKeyNOGRQXDXEXJFEU-UHFFFAOYSA-N
MW600.66 g/mol
LogP9.60
Rot. Bonds4

About 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole

4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole (PubChem CID 141328763) has the molecular formula C36H20N6O2S and a molecular weight of 600.66 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole
PubChem CID141328763
Molecular FormulaC36H20N6O2S
Molecular Weight600.66 g/mol
Exact Mass600.14
IUPAC Name4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole
SMILESc1ccc2sc(-c3cc4onc(-c5nc6ccccc6o5)c4c(-c4nc5ccccc5[nH]4)c3-c3n[nH]c4ccccc34)cc2c1
InChIInChI=1S/C36H20N6O2S/c1-8-16-28-19(9-1)17-29(45-28)21-18-27-31(34(42-44-27)36-39-25-14-6-7-15-26(25)43-36)32(35-37-23-12-4-5-13-24(23)38-35)30(21)33-20-10-2-3-11-22(20)40-41-33/h1-18H,(H,37,38)(H,40,41)
InChIKeyNOGRQXDXEXJFEU-UHFFFAOYSA-N
XLogP9.60
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole with MolForge

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Related Compounds

4-(1H-benzimidazol-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indol-2-yl)-1,2-benzoxazole
CID 140991064
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-(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
4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole
CID 141050981
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
3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole
CID 141098975
4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole
CID 141107369
4-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole
CID 141151201
6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-(furan-2-yl)-1,3-benzoxazole
CID 141208619

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole (CID 141328763) is 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole is c1ccc2sc(-c3cc4onc(-c5nc6ccccc6o5)c4c(-c4nc5ccccc5[nH]4)c3-c3n[nH]c4ccccc34)cc2c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole?
The InChIKey is NOGRQXDXEXJFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6O2S/c1-8-16-28-19(9-1)17-29(45-28)21-18-27-31(34(42-44-27)36-39-25-14-6-7-15-26(25)43-36)32(35-37-23-12-4-5-13-24(23)38-35)30(21)33-20-10-2-3-11-22(20)40-41-33/h1-18H,(H,37,38)(H,40,41).
What are the key properties of 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole?
4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole has a molecular weight of 600.66 g/mol, XLogP of 9.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indazol-3-yl)-1,2-benzoxazole is sourced from PubChem (CID 141328763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).