4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole

C14H4Br2F2N2S3 — CID 67172687

IUPAC4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1
InChIInChI=1S/C14H4Br2F2N2S3/c15-7-3-1-5(21-7)9-11(17)12(18)10(6-2-4-8(16)22-6)14-13(9)19-23-20-14/h1-4H
InChIKeyYGPRFJKNROPBCC-UHFFFAOYSA-N
MW494.21 g/mol
LogP6.95
Rot. Bonds2

About 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole

4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 67172687) has the molecular formula C14H4Br2F2N2S3 and a molecular weight of 494.21 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID67172687
Molecular FormulaC14H4Br2F2N2S3
Molecular Weight494.21 g/mol
Exact Mass491.79
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1
InChIInChI=1S/C14H4Br2F2N2S3/c15-7-3-1-5(21-7)9-11(17)12(18)10(6-2-4-8(16)22-6)14-13(9)19-23-20-14/h1-4H
InChIKeyYGPRFJKNROPBCC-UHFFFAOYSA-N
XLogP6.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.21
LogP ≤ 56.95
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-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole (CID 67172687) is 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole is Fc1c(F)c(-c2ccc(Br)s2)c2nsnc2c1-c1ccc(Br)s1.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is YGPRFJKNROPBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Br2F2N2S3/c15-7-3-1-5(21-7)9-11(17)12(18)10(6-2-4-8(16)22-6)14-13(9)19-23-20-14/h1-4H.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole?
4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 494.21 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 67172687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).