4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole

C39H22N4O2S2 — CID 141147143

IUPAC4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
SMILESc1c[nH]c(-c2cc(-c3occ4ccccc34)c(-c3cc4ccccc4o3)c(-c3cccc4snnc34)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C39H22N4O2S2/c1-3-11-24-23(10-1)21-44-38(24)27-20-26(28-14-8-18-40-28)36(39-41-29-13-4-6-16-32(29)46-39)35(25-12-7-17-33-37(25)42-43-47-33)34(27)31-19-22-9-2-5-15-30(22)45-31/h1-21,40H
InChIKeyFYAAGQAKBYQTPT-UHFFFAOYSA-N
MW642.77 g/mol
LogP11.46
Rot. Bonds5

About 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole

4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole (PubChem CID 141147143) has the molecular formula C39H22N4O2S2 and a molecular weight of 642.77 g/mol. Its IUPAC name is 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
PubChem CID141147143
Molecular FormulaC39H22N4O2S2
Molecular Weight642.77 g/mol
Exact Mass642.12
IUPAC Name4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
SMILESc1c[nH]c(-c2cc(-c3occ4ccccc34)c(-c3cc4ccccc4o3)c(-c3cccc4snnc34)c2-c2nc3ccccc3s2)c1
InChIInChI=1S/C39H22N4O2S2/c1-3-11-24-23(10-1)21-44-38(24)27-20-26(28-14-8-18-40-28)36(39-41-29-13-4-6-16-32(29)46-39)35(25-12-7-17-33-37(25)42-43-47-33)34(27)31-19-22-9-2-5-15-30(22)45-31/h1-21,40H
InChIKeyFYAAGQAKBYQTPT-UHFFFAOYSA-N
XLogP11.46
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole with MolForge

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Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)isoquinoline
CID 140968611
5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 140978008
3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
CID 140997535
2-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-5-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzothiazole
CID 141002671
1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
CID 141019378
2-[3-(1-benzofuran-2-yl)-4-(furan-2-yl)-6-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-5-yl]-1H-indole
CID 141050660
5-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-6-(furan-2-yl)-2-(1H-pyrrol-2-yl)-7-(1H-tetrazol-5-yl)-4-thiophen-2-yl-1H-indole
CID 141051888
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-9-dibenzofuran-1-yl-8-pyridin-2-yldibenzothiophen-4-yl]-1H-indole
CID 141072112

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The IUPAC name of 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole (CID 141147143) is 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The canonical SMILES for 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole is c1c[nH]c(-c2cc(-c3occ4ccccc34)c(-c3cc4ccccc4o3)c(-c3cccc4snnc34)c2-c2nc3ccccc3s2)c1.
What is the InChIKey of 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole?
The InChIKey is FYAAGQAKBYQTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4O2S2/c1-3-11-24-23(10-1)21-44-38(24)27-20-26(28-14-8-18-40-28)36(39-41-29-13-4-6-16-32(29)46-39)35(25-12-7-17-33-37(25)42-43-47-33)34(27)31-19-22-9-2-5-15-30(22)45-31/h1-21,40H.
What are the key properties of 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole?
4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole has a molecular weight of 642.77 g/mol, XLogP of 11.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole is sourced from PubChem (CID 141147143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).