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

C26H14F2N2S3 — CID 58610773

IUPAC4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESFc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4F)s3)c3nsnc23)s1
InChIInChI=1S/C26H14F2N2S3/c27-19-7-3-1-5-15(19)21-11-13-23(31-21)17-9-10-18(26-25(17)29-33-30-26)24-14-12-22(32-24)16-6-2-4-8-20(16)28/h1-14H
InChIKeyBDQXMIIIFLWZTN-UHFFFAOYSA-N
MW488.61 g/mol
LogP8.76
Rot. Bonds4

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

4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 58610773) has the molecular formula C26H14F2N2S3 and a molecular weight of 488.61 g/mol. Its IUPAC name is 4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID58610773
Molecular FormulaC26H14F2N2S3
Molecular Weight488.61 g/mol
Exact Mass488.03
IUPAC Name4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESFc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4F)s3)c3nsnc23)s1
InChIInChI=1S/C26H14F2N2S3/c27-19-7-3-1-5-15(19)21-11-13-23(31-21)17-9-10-18(26-25(17)29-33-30-26)24-14-12-22(32-24)16-6-2-4-8-20(16)28/h1-14H
InChIKeyBDQXMIIIFLWZTN-UHFFFAOYSA-N
XLogP8.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 58.76
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-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 58610773) is 4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is Fc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4F)s3)c3nsnc23)s1.
What is the InChIKey of 4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is BDQXMIIIFLWZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F2N2S3/c27-19-7-3-1-5-15(19)21-11-13-23(31-21)17-9-10-18(26-25(17)29-33-30-26)24-14-12-22(32-24)16-6-2-4-8-20(16)28/h1-14H.
What are the key properties of 4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 488.61 g/mol, XLogP of 8.76, 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-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 58610773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).