2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole

C37H22N8OS — CID 141340701

IUPAC2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2cc3c(-c4ncc5ccccc5n4)oc(-c4nc5ccccc5s4)c3c(-c3nc4ccccc4[nH]3)c2-c2cc[nH]n2)c1
InChIInChI=1S/C37H22N8OS/c1-2-9-23-20(8-1)19-39-36(41-23)33-22-18-21(24-13-7-16-38-24)30(28-15-17-40-45-28)32(35-42-25-10-3-4-11-26(25)43-35)31(22)34(46-33)37-44-27-12-5-6-14-29(27)47-37/h1-19,38H,(H,40,45)(H,42,43)
InChIKeyQZAFISLNJCTALH-UHFFFAOYSA-N
MW626.71 g/mol
LogP9.25
Rot. Bonds5

About 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole

2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole (PubChem CID 141340701) has the molecular formula C37H22N8OS and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole
PubChem CID141340701
Molecular FormulaC37H22N8OS
Molecular Weight626.71 g/mol
Exact Mass626.16
IUPAC Name2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2cc3c(-c4ncc5ccccc5n4)oc(-c4nc5ccccc5s4)c3c(-c3nc4ccccc4[nH]3)c2-c2cc[nH]n2)c1
InChIInChI=1S/C37H22N8OS/c1-2-9-23-20(8-1)19-39-36(41-23)33-22-18-21(24-13-7-16-38-24)30(28-15-17-40-45-28)32(35-42-25-10-3-4-11-26(25)43-35)31(22)34(46-33)37-44-27-12-5-6-14-29(27)47-37/h1-19,38H,(H,40,45)(H,42,43)
InChIKeyQZAFISLNJCTALH-UHFFFAOYSA-N
XLogP9.25
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[6-(1H-benzimidazol-2-yl)-2H-benzotriazol-5-yl]-1,3-benzothiazole
CID 91160562
2-[3-(1H-pyrrol-2-yl)thieno[3,2-b]thiophen-5-yl]-1H-benzimidazole
CID 134295980
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
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
6-(1-benzothiophen-2-yl)-2-(1H-pyrrol-2-yl)-1H-benzimidazole
CID 137248275
2-(1H-indol-2-yl)quinazoline
CID 68890263
4-(1,3-benzothiazol-2-yl)-1H-quinoline-2-thione
CID 2512502
2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-1H-benzimidazole
CID 163215611
2-(3-methyl-2-benzofuran-1-yl)-1,3-benzothiazole
CID 174795692
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-pyridin-2-yl-1H-benzimidazole
CID 58099167
2-[7-(1,5-naphthyridin-2-yl)-6-pyridazin-3-yl-5-pyridin-2-yl-4-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)quinolin-2-yl]quinazoline
CID 141107881
2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141195752

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole (CID 141340701) is 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole is c1c[nH]c(-c2cc3c(-c4ncc5ccccc5n4)oc(-c4nc5ccccc5s4)c3c(-c3nc4ccccc4[nH]3)c2-c2cc[nH]n2)c1.
What is the InChIKey of 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole?
The InChIKey is QZAFISLNJCTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N8OS/c1-2-9-23-20(8-1)19-39-36(41-23)33-22-18-21(24-13-7-16-38-24)30(28-15-17-40-45-28)32(35-42-25-10-3-4-11-26(25)43-35)31(22)34(46-33)37-44-27-12-5-6-14-29(27)47-37/h1-19,38H,(H,40,45)(H,42,43).
What are the key properties of 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole?
2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole has a molecular weight of 626.71 g/mol, XLogP of 9.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 141340701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).