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

C40H24N6O2S — CID 141002671

IUPAC2-[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
SMILESc1cnc(-c2c(-c3cc[nH]n3)c(-c3ccc[nH]3)c(-c3nc4ccccc4s3)c(-c3occ4ccccc34)c2-c2cc3ccccc3o2)nc1
InChIInChI=1S/C40H24N6O2S/c1-3-11-25-24(10-1)22-47-38(25)35-34(30-21-23-9-2-5-14-29(23)48-30)36(39-42-18-8-19-43-39)33(28-16-20-44-46-28)32(27-13-7-17-41-27)37(35)40-45-26-12-4-6-15-31(26)49-40/h1-22,41H,(H,44,46)
InChIKeyCUAPQEORIDBYOX-UHFFFAOYSA-N
MW652.74 g/mol
LogP10.63
Rot. Bonds6

About 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

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 (PubChem CID 141002671) has the molecular formula C40H24N6O2S and a molecular weight of 652.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141002671
Molecular FormulaC40H24N6O2S
Molecular Weight652.74 g/mol
Exact Mass652.17
IUPAC Name2-[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
SMILESc1cnc(-c2c(-c3cc[nH]n3)c(-c3ccc[nH]3)c(-c3nc4ccccc4s3)c(-c3occ4ccccc34)c2-c2cc3ccccc3o2)nc1
InChIInChI=1S/C40H24N6O2S/c1-3-11-25-24(10-1)22-47-38(25)35-34(30-21-23-9-2-5-14-29(23)48-30)36(39-42-18-8-19-43-39)33(28-16-20-44-46-28)32(27-13-7-17-41-27)37(35)40-45-26-12-4-6-15-31(26)49-40/h1-22,41H,(H,44,46)
InChIKeyCUAPQEORIDBYOX-UHFFFAOYSA-N
XLogP10.63
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[5-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88859854
4-(1H-benzimidazol-2-yl)-7-(1-benzofuran-3-yl)-6-(1-benzothiophen-3-yl)-3,5-bis(1H-indazol-3-yl)-8-(1H-indol-2-yl)quinoline
CID 123167562
5-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-2-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-4-(1H-pyrazol-3-yl)-9H-carbazole
CID 140969703
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
6-(1-benzofuran-2-yl)-5-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-3-(1H-indol-2-yl)-1-(2H-isoindol-1-yl)indazole
CID 141039510
1-[2-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)phenyl]indazole
CID 141041363
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-[2-(1-benzofuran-2-yl)-6-(1H-imidazol-2-yl)-3-(1H-pyrazol-3-yl)-5-pyridin-2-yl-4-pyrimidin-2-yl-1-benzothiophen-7-yl]-1,3-thiazole
CID 141050980
2-[6-(furan-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-7-pyridin-2-yl-1H-benzimidazol-2-yl]-1,3-thiazole
CID 141056964
2-[3-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrazol-3-yl)phenyl]quinoline
CID 141080146
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
6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-1-(1H-indol-2-yl)-7-(2H-isoindol-1-yl)benzotriazole
CID 141149983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc(-c2c(-c3cc[nH]n3)c(-c3ccc[nH]3)c(-c3nc4ccccc4s3)c(-c3occ4ccccc34)c2-c2cc3ccccc3o2)nc1.
What is the InChIKey of 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?
The InChIKey is CUAPQEORIDBYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O2S/c1-3-11-25-24(10-1)22-47-38(25)35-34(30-21-23-9-2-5-14-29(23)48-30)36(39-42-18-8-19-43-39)33(28-16-20-44-46-28)32(27-13-7-17-41-27)37(35)40-45-26-12-4-6-15-31(26)49-40/h1-22,41H,(H,44,46).
What are the key properties of 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?
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 has a molecular weight of 652.74 g/mol, XLogP of 10.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141002671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).