2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole

C40H24N4OS2 — CID 141329703

IUPAC2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1coc(-c2cc(-c3nc4ccccc4s3)c(-c3cc4ccccc4[nH]3)c(-c3nc4ccccc4[nH]3)c2-c2cc3ccccc3s2)c1
InChIInChI=1S/C40H24N4OS2/c1-3-12-27-23(10-1)20-31(41-27)36-26(40-44-30-15-6-8-18-34(30)47-40)22-25(32-16-9-19-45-32)37(35-21-24-11-2-7-17-33(24)46-35)38(36)39-42-28-13-4-5-14-29(28)43-39/h1-22,41H,(H,42,43)
InChIKeyGQJVLVWEUXYWRQ-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.80
Rot. Bonds5

About 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole

2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 141329703) has the molecular formula C40H24N4OS2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID141329703
Molecular FormulaC40H24N4OS2
Molecular Weight640.79 g/mol
Exact Mass640.14
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1coc(-c2cc(-c3nc4ccccc4s3)c(-c3cc4ccccc4[nH]3)c(-c3nc4ccccc4[nH]3)c2-c2cc3ccccc3s2)c1
InChIInChI=1S/C40H24N4OS2/c1-3-12-27-23(10-1)20-31(41-27)36-26(40-44-30-15-6-8-18-34(30)47-40)22-25(32-16-9-19-45-32)37(35-21-24-11-2-7-17-33(24)46-35)38(36)39-42-28-13-4-5-14-29(28)43-39/h1-22,41H,(H,42,43)
InChIKeyGQJVLVWEUXYWRQ-UHFFFAOYSA-N
XLogP11.80
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-benzofuran-2-yl)-7-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(2H-isoindol-1-yl)-2-benzothiophen-5-yl]-1H-benzimidazole
CID 53825994
12-[6-[4-(4-Dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 117855513
4,7-Di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425702
4,7-Di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425714
4,7-Bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425780
4,7-Bis(4-dibenzofuran-2-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425797
2-Dibenzofuran-2-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole
CID 121425841
2-Dibenzofuran-4-yl-4,7-bis(1-phenylbenzimidazol-2-yl)-1,3-benzothiazole
CID 121425843
2-Dibenzofuran-2-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425853
2-Dibenzofuran-4-yl-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425854
2-(4-Dibenzofuran-2-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425856
2-(4-Dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425858

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole (CID 141329703) is 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole is c1coc(-c2cc(-c3nc4ccccc4s3)c(-c3cc4ccccc4[nH]3)c(-c3nc4ccccc4[nH]3)c2-c2cc3ccccc3s2)c1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is GQJVLVWEUXYWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4OS2/c1-3-12-27-23(10-1)20-31(41-27)36-26(40-44-30-15-6-8-18-34(30)47-40)22-25(32-16-9-19-45-32)37(35-21-24-11-2-7-17-33(24)46-35)38(36)39-42-28-13-4-5-14-29(28)43-39/h1-22,41H,(H,42,43).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole?
2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 640.79 g/mol, XLogP of 11.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 141329703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).