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

C26H14F2N2O2S — CID 170274866

IUPAC4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
SMILESFc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(F)cc5)o4)c4nsnc34)o2)cc1
InChIInChI=1S/C26H14F2N2O2S/c27-17-5-1-15(2-6-17)21-11-13-23(31-21)19-9-10-20(26-25(19)29-33-30-26)24-14-12-22(32-24)16-3-7-18(28)8-4-16/h1-14H
InChIKeyKMGCQBRTIIYUEZ-UHFFFAOYSA-N
MW456.47 g/mol
LogP7.82
Rot. Bonds4

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

4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole (PubChem CID 170274866) has the molecular formula C26H14F2N2O2S and a molecular weight of 456.47 g/mol. Its IUPAC name is 4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
PubChem CID170274866
Molecular FormulaC26H14F2N2O2S
Molecular Weight456.47 g/mol
Exact Mass456.07
IUPAC Name4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
SMILESFc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(F)cc5)o4)c4nsnc34)o2)cc1
InChIInChI=1S/C26H14F2N2O2S/c27-17-5-1-15(2-6-17)21-11-13-23(31-21)19-9-10-20(26-25(19)29-33-30-26)24-14-12-22(32-24)16-3-7-18(28)8-4-16/h1-14H
InChIKeyKMGCQBRTIIYUEZ-UHFFFAOYSA-N
XLogP7.82
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 57.82
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-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole (CID 170274866) is 4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole is Fc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(F)cc5)o4)c4nsnc34)o2)cc1.
What is the InChIKey of 4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is KMGCQBRTIIYUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F2N2O2S/c27-17-5-1-15(2-6-17)21-11-13-23(31-21)19-9-10-20(26-25(19)29-33-30-26)24-14-12-22(32-24)16-3-7-18(28)8-4-16/h1-14H.
What are the key properties of 4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 456.47 g/mol, XLogP of 7.82, 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-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 170274866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).