4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole

C26H12F4N2O2S — CID 170274884

IUPAC4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
SMILESFc1cc(F)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)cc(F)c5)o4)c4nsnc34)o2)c1
InChIInChI=1S/C26H12F4N2O2S/c27-15-7-13(8-16(28)11-15)21-3-5-23(33-21)19-1-2-20(26-25(19)31-35-32-26)24-6-4-22(34-24)14-9-17(29)12-18(30)10-14/h1-12H
InChIKeyLBKQPAUBXFEGEX-UHFFFAOYSA-N
MW492.45 g/mol
LogP8.10
Rot. Bonds4

About 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole (PubChem CID 170274884) has the molecular formula C26H12F4N2O2S and a molecular weight of 492.45 g/mol. Its IUPAC name is 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
PubChem CID170274884
Molecular FormulaC26H12F4N2O2S
Molecular Weight492.45 g/mol
Exact Mass492.06
IUPAC Name4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
SMILESFc1cc(F)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)cc(F)c5)o4)c4nsnc34)o2)c1
InChIInChI=1S/C26H12F4N2O2S/c27-15-7-13(8-16(28)11-15)21-3-5-23(33-21)19-1-2-20(26-25(19)31-35-32-26)24-6-4-22(34-24)14-9-17(29)12-18(30)10-14/h1-12H
InChIKeyLBKQPAUBXFEGEX-UHFFFAOYSA-N
XLogP8.10
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole (CID 170274884) is 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole is Fc1cc(F)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)cc(F)c5)o4)c4nsnc34)o2)c1.
What is the InChIKey of 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is LBKQPAUBXFEGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12F4N2O2S/c27-15-7-13(8-16(28)11-15)21-3-5-23(33-21)19-1-2-20(26-25(19)31-35-32-26)24-6-4-22(34-24)14-9-17(29)12-18(30)10-14/h1-12H.
What are the key properties of 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 492.45 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(3,5-difluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 170274884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).