2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole

C41H24N8O2S — CID 141223237

IUPAC2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole
SMILESc1cc2c(c(-c3ncc[nH]3)c1)Oc1c(c(-c3nc4ccccc4s3)c(-c3nccc4ccccc34)c(-c3cc4ccccc4o3)c1-c1nnn[nH]1)C2
InChIInChI=1S/C41H24N8O2S/c1-3-11-25-22(8-1)16-17-42-36(25)34-32(41-45-28-13-4-6-15-31(28)52-41)27-20-24-10-7-12-26(39-43-18-19-44-39)37(24)51-38(27)35(40-46-48-49-47-40)33(34)30-21-23-9-2-5-14-29(23)50-30/h1-19,21H,20H2,(H,43,44)(H,46,47,48,49)
InChIKeyANHYCOIUEWXSJR-UHFFFAOYSA-N
MW692.76 g/mol
LogP9.86
Rot. Bonds5

About 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole

2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole (PubChem CID 141223237) has the molecular formula C41H24N8O2S and a molecular weight of 692.76 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole
PubChem CID141223237
Molecular FormulaC41H24N8O2S
Molecular Weight692.76 g/mol
Exact Mass692.17
IUPAC Name2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole
SMILESc1cc2c(c(-c3ncc[nH]3)c1)Oc1c(c(-c3nc4ccccc4s3)c(-c3nccc4ccccc34)c(-c3cc4ccccc4o3)c1-c1nnn[nH]1)C2
InChIInChI=1S/C41H24N8O2S/c1-3-11-25-22(8-1)16-17-42-36(25)34-32(41-45-28-13-4-6-15-31(28)52-41)27-20-24-10-7-12-26(39-43-18-19-44-39)37(24)51-38(27)35(40-46-48-49-47-40)33(34)30-21-23-9-2-5-14-29(23)50-30/h1-19,21H,20H2,(H,43,44)(H,46,47,48,49)
InChIKeyANHYCOIUEWXSJR-UHFFFAOYSA-N
XLogP9.86
TPSA131.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

4-[4-[6-[5-[3-(1,3-benzothiazol-2-yl)propanoylamino]-4H-1,2,4-triazol-3-yl]-2-pyridinyl]phenoxy]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)benzamide
CID 137213596
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
3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole
CID 141024628
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-[5-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-imidazol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141050975
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)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one
CID 141056962
6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-4-(1H-pyrrol-2-yl)-5-(4H-1,2,4-triazol-3-yl)-1H-benzimidazole
CID 141075078
2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole
CID 141089332
4-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(7H-purin-2-yl)dibenzofuran-4-yl]benzimidazol-2-one
CID 141100521
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-2-dibenzofuran-1-yl-4-(1H-pyrrol-2-yl)-5-(1H-triazol-4-yl)-1H-benzimidazole
CID 141113494
1-[2-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-3-naphthalen-1-ylsulfanylphenyl]-2H-isoindole
CID 141196714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole (CID 141223237) is 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole is c1cc2c(c(-c3ncc[nH]3)c1)Oc1c(c(-c3nc4ccccc4s3)c(-c3nccc4ccccc34)c(-c3cc4ccccc4o3)c1-c1nnn[nH]1)C2.
What is the InChIKey of 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole?
The InChIKey is ANHYCOIUEWXSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N8O2S/c1-3-11-25-22(8-1)16-17-42-36(25)34-32(41-45-28-13-4-6-15-31(28)52-41)27-20-24-10-7-12-26(39-43-18-19-44-39)37(24)51-38(27)35(40-46-48-49-47-40)33(34)30-21-23-9-2-5-14-29(23)50-30/h1-19,21H,20H2,(H,43,44)(H,46,47,48,49).
What are the key properties of 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole?
2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole has a molecular weight of 692.76 g/mol, XLogP of 9.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzofuran-2-yl)-5-(1H-imidazol-2-yl)-2-isoquinolin-1-yl-4-(1H-tetrazol-5-yl)-9H-xanthen-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 141223237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).