2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole

C41H24N4OS3 — CID 141059569

IUPAC2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole
SMILESc1coc(-c2cc(-c3nsc4ccccc34)c(-c3nc4ccccc4s3)c(Sc3cccc4ccccc34)c2-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C41H24N4OS3/c1-2-13-25-24(11-1)12-9-21-33(25)47-39-36(40-42-29-15-4-5-16-30(29)43-40)27(32-18-10-22-46-32)23-28(38-26-14-3-7-19-34(26)49-45-38)37(39)41-44-31-17-6-8-20-35(31)48-41/h1-23H,(H,42,43)
InChIKeyYPAFFNXJEMKTEH-UHFFFAOYSA-N
MW684.87 g/mol
LogP12.35
Rot. Bonds6

About 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole

2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole (PubChem CID 141059569) has the molecular formula C41H24N4OS3 and a molecular weight of 684.87 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole
PubChem CID141059569
Molecular FormulaC41H24N4OS3
Molecular Weight684.87 g/mol
Exact Mass684.11
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole
SMILESc1coc(-c2cc(-c3nsc4ccccc34)c(-c3nc4ccccc4s3)c(Sc3cccc4ccccc34)c2-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C41H24N4OS3/c1-2-13-25-24(11-1)12-9-21-33(25)47-39-36(40-42-29-15-4-5-16-30(29)43-40)27(32-18-10-22-46-32)23-28(38-26-14-3-7-19-34(26)49-45-38)37(39)41-44-31-17-6-8-20-35(31)48-41/h1-23H,(H,42,43)
InChIKeyYPAFFNXJEMKTEH-UHFFFAOYSA-N
XLogP12.35
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,7-Di(dibenzofuran-4-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
CID 121425702
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
2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole
CID 140981320
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)phenyl]-1H-benzimidazole
CID 141005014
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-(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
2-[3-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)quinolin-2-yl]-1,3-benzothiazole
CID 141050959

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole (CID 141059569) is 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole is c1coc(-c2cc(-c3nsc4ccccc34)c(-c3nc4ccccc4s3)c(Sc3cccc4ccccc34)c2-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole?
The InChIKey is YPAFFNXJEMKTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4OS3/c1-2-13-25-24(11-1)12-9-21-33(25)47-39-36(40-42-29-15-4-5-16-30(29)43-40)27(32-18-10-22-46-32)23-28(38-26-14-3-7-19-34(26)49-45-38)37(39)41-44-31-17-6-8-20-35(31)48-41/h1-23H,(H,42,43).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole?
2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole has a molecular weight of 684.87 g/mol, XLogP of 12.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-6-(1,2-benzothiazol-3-yl)-4-(furan-2-yl)-2-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 141059569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).