3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole

C50H34N4O2S2 — CID 91336443

IUPAC3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole
SMILESC1=CC=C/C(N2COc3c(-c4nc5ccccc5[nH]4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c(-c4ccccc4SCc4ccccc4)c32)=N\C=C1
InChIInChI=1S/C50H34N4O2S2/c1-2-15-27-51-43(26-6-1)54-31-55-49-47(50-52-36-21-10-11-22-37(36)53-50)45(39-28-33-18-7-12-23-38(33)56-39)46(42-29-34-19-8-13-24-40(34)58-42)44(48(49)54)35-20-9-14-25-41(35)57-30-32-16-4-3-5-17-32/h1-29H,30-31H2,(H,52,53)/b2-1?,6-1?,15-2?,26-6?,27-15?,43-26?,51-27?,51-43+
InChIKeyQDLNRDCKUFBZPB-LOGWMKOSSA-N
MW786.98 g/mol
LogP13.68
Rot. Bonds7

About 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole

3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole (PubChem CID 91336443) has the molecular formula C50H34N4O2S2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole.

Molecular Properties

Compound Name3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole
PubChem CID91336443
Molecular FormulaC50H34N4O2S2
Molecular Weight786.98 g/mol
Exact Mass786.21
IUPAC Name3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole
SMILESC1=CC=C/C(N2COc3c(-c4nc5ccccc5[nH]4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c(-c4ccccc4SCc4ccccc4)c32)=N\C=C1
InChIInChI=1S/C50H34N4O2S2/c1-2-15-27-51-43(26-6-1)54-31-55-49-47(50-52-36-21-10-11-22-37(36)53-50)45(39-28-33-18-7-12-23-38(33)56-39)46(42-29-34-19-8-13-24-40(34)58-42)44(48(49)54)35-20-9-14-25-41(35)57-30-32-16-4-3-5-17-32/h1-29H,30-31H2,(H,52,53)/b2-1?,6-1?,15-2?,26-6?,27-15?,43-26?,51-27?,51-43+
InChIKeyQDLNRDCKUFBZPB-LOGWMKOSSA-N
XLogP13.68
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole with MolForge

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Related Compounds

2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole
CID 91045967
12-[6-(4-Dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 117855515
29-[15-(3-Cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
CID 130381975
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
3-[2-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2-thiophen-2-yl-3H-1,3-benzoxazol-5-yl]chromen-2-one
CID 140999262
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-pyrazin-2-yl-1,3-benzothiazole
CID 141050937
7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
CID 141050966
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-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-ylphenyl]-1H-benzimidazole
CID 141050991
6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-(2H-chromen-2-yl)-5-(thiadiazol-4-yl)-1,3-benzoxazole
CID 141065934
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
3-[3-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)dibenzofuran-2-yl]-1,2-benzoxazole
CID 141098975

Frequently Asked Questions

What is the IUPAC name of 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole?
The IUPAC name of 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole (CID 91336443) is 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole.
What is the SMILES notation for 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole?
The canonical SMILES for 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole is C1=CC=C/C(N2COc3c(-c4nc5ccccc5[nH]4)c(-c4cc5ccccc5o4)c(-c4cc5ccccc5s4)c(-c4ccccc4SCc4ccccc4)c32)=N\C=C1.
What is the InChIKey of 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole?
The InChIKey is QDLNRDCKUFBZPB-LOGWMKOSSA-N. The full InChI is InChI=1S/C50H34N4O2S2/c1-2-15-27-51-43(26-6-1)54-31-55-49-47(50-52-36-21-10-11-22-37(36)53-50)45(39-28-33-18-7-12-23-38(33)56-39)46(42-29-34-19-8-13-24-40(34)58-42)44(48(49)54)35-20-9-14-25-41(35)57-30-32-16-4-3-5-17-32/h1-29H,30-31H2,(H,52,53)/b2-1?,6-1?,15-2?,26-6?,27-15?,43-26?,51-27?,51-43+.
What are the key properties of 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole?
3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole has a molecular weight of 786.98 g/mol, XLogP of 13.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole is sourced from PubChem (CID 91336443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).