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3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole

C45H27N3O2S2 — CID 141347789

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole
SMILESc1coc(-c2c(-c3ccsn3)c(-c3cc4ccccc4s3)c(-c3cc4ccccc4[nH]3)c(-c3[nH]cc4ccccc34)c2-c2occ3ccccc23)c1
InChIInChI=1S/C45H27N3O2S2/c1-5-14-30-28(12-1)24-46-44(30)42-39(34-22-26-10-3-7-16-32(26)47-34)41(37-23-27-11-4-8-18-36(27)52-37)38(33-19-21-51-48-33)40(35-17-9-20-49-35)43(42)45-31-15-6-2-13-29(31)25-50-45/h1-25,46-47H
InChIKeySCLVIRCWEKWORG-UHFFFAOYSA-N
MW705.86 g/mol
LogP13.66
Rot. Bonds6

About 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole

3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole (PubChem CID 141347789) has the molecular formula C45H27N3O2S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole.

Molecular Properties

Compound Name3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole
PubChem CID141347789
Molecular FormulaC45H27N3O2S2
Molecular Weight705.86 g/mol
Exact Mass705.15
IUPAC Name3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole
SMILESc1coc(-c2c(-c3ccsn3)c(-c3cc4ccccc4s3)c(-c3cc4ccccc4[nH]3)c(-c3[nH]cc4ccccc34)c2-c2occ3ccccc23)c1
InChIInChI=1S/C45H27N3O2S2/c1-5-14-30-28(12-1)24-46-44(30)42-39(34-22-26-10-3-7-16-32(26)47-34)41(37-23-27-11-4-8-18-36(27)52-37)38(33-19-21-51-48-33)40(35-17-9-20-49-35)43(42)45-31-15-6-2-13-29(31)25-50-45/h1-25,46-47H
InChIKeySCLVIRCWEKWORG-UHFFFAOYSA-N
XLogP13.66
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 513.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole?
The IUPAC name of 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole (CID 141347789) is 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole.
What is the SMILES notation for 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole?
The canonical SMILES for 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole is c1coc(-c2c(-c3ccsn3)c(-c3cc4ccccc4s3)c(-c3cc4ccccc4[nH]3)c(-c3[nH]cc4ccccc34)c2-c2occ3ccccc23)c1.
What is the InChIKey of 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole?
The InChIKey is SCLVIRCWEKWORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O2S2/c1-5-14-30-28(12-1)24-46-44(30)42-39(34-22-26-10-3-7-16-32(26)47-34)41(37-23-27-11-4-8-18-36(27)52-37)38(33-19-21-51-48-33)40(35-17-9-20-49-35)43(42)45-31-15-6-2-13-29(31)25-50-45/h1-25,46-47H.
What are the key properties of 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole?
3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole has a molecular weight of 705.86 g/mol, XLogP of 13.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole is sourced from PubChem (CID 141347789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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