4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole

C30H15N7O3S — CID 141270123

IUPAC4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole
SMILESc1ccc2[nH]c(-c3c(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c(-c4ccsn4)c4nonc34)nc2c1
InChIInChI=1S/C30H15N7O3S/c1-5-11-20-15(7-1)26(34-39-20)23-24(30-33-18-10-4-6-12-21(18)38-30)22(19-13-14-41-37-19)27-28(36-40-35-27)25(23)29-31-16-8-2-3-9-17(16)32-29/h1-14H,(H,31,32)
InChIKeyBRCOVHQOTWKMEZ-UHFFFAOYSA-N
MW553.56 g/mol
LogP7.51
Rot. Bonds4

About 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole

4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole (PubChem CID 141270123) has the molecular formula C30H15N7O3S and a molecular weight of 553.56 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole
PubChem CID141270123
Molecular FormulaC30H15N7O3S
Molecular Weight553.56 g/mol
Exact Mass553.10
IUPAC Name4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole
SMILESc1ccc2[nH]c(-c3c(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c(-c4ccsn4)c4nonc34)nc2c1
InChIInChI=1S/C30H15N7O3S/c1-5-11-20-15(7-1)26(34-39-20)23-24(30-33-18-10-4-6-12-21(18)38-30)22(19-13-14-41-37-19)27-28(36-40-35-27)25(23)29-31-16-8-2-3-9-17(16)32-29/h1-14H,(H,31,32)
InChIKeyBRCOVHQOTWKMEZ-UHFFFAOYSA-N
XLogP7.51
TPSA132.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole 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)-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
2-[6-(furan-2-yl)-3-(1H-imidazol-2-yl)-4-(1H-inden-1-yl)-1-(1,2-oxazol-3-yl)-7-(1H-pyrrol-2-yl)-5-thiophen-2-yl-9H-carbazol-2-yl]-1,3-oxazole
CID 141155828
2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole
CID 141195186
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
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
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
5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole
CID 141329187
2-[2-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-5-(1,2-benzoxazol-3-yl)-3-(1H-indazol-3-yl)phenyl]-1,3-benzoxazole
CID 141362247
6-(1H-benzimidazol-2-yl)-4-(1,2-benzothiazol-3-yl)-5-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-7-thiophen-2-yl-1,3-benzoxazole
CID 141370453

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole (CID 141270123) is 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole is c1ccc2[nH]c(-c3c(-c4noc5ccccc45)c(-c4nc5ccccc5o4)c(-c4ccsn4)c4nonc34)nc2c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole?
The InChIKey is BRCOVHQOTWKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15N7O3S/c1-5-11-20-15(7-1)26(34-39-20)23-24(30-33-18-10-4-6-12-21(18)38-30)22(19-13-14-41-37-19)27-28(36-40-35-27)25(23)29-31-16-8-2-3-9-17(16)32-29/h1-14H,(H,31,32).
What are the key properties of 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole?
4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole has a molecular weight of 553.56 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-5-(1,2-benzoxazol-3-yl)-6-(1,3-benzoxazol-2-yl)-7-(1,2-thiazol-3-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 141270123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).