4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole

C14H4F4N2S3 — CID 102312626

IUPAC4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole
SMILESFc1csc(-c2ccc(-c3scc(F)c3F)c3nsnc23)c1F
InChIInChI=1S/C14H4F4N2S3/c15-7-3-21-13(9(7)17)5-1-2-6(12-11(5)19-23-20-12)14-10(18)8(16)4-22-14/h1-4H
InChIKeyPFWASGCFFDFTGU-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.70
Rot. Bonds2

About 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole

4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 102312626) has the molecular formula C14H4F4N2S3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID102312626
Molecular FormulaC14H4F4N2S3
Molecular Weight372.39 g/mol
Exact Mass371.95
IUPAC Name4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole
SMILESFc1csc(-c2ccc(-c3scc(F)c3F)c3nsnc23)c1F
InChIInChI=1S/C14H4F4N2S3/c15-7-3-21-13(9(7)17)5-1-2-6(12-11(5)19-23-20-12)14-10(18)8(16)4-22-14/h1-4H
InChIKeyPFWASGCFFDFTGU-UHFFFAOYSA-N
XLogP5.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole (CID 102312626) is 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole is Fc1csc(-c2ccc(-c3scc(F)c3F)c3nsnc23)c1F.
What is the InChIKey of 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is PFWASGCFFDFTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F4N2S3/c15-7-3-21-13(9(7)17)5-1-2-6(12-11(5)19-23-20-12)14-10(18)8(16)4-22-14/h1-4H.
What are the key properties of 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 372.39 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(3,4-difluorothiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 102312626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).