7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole

C15H7Br2FN2S3 — CID 137490929

IUPAC7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
SMILESCc1cc(-c2cc(F)c(-c3ccc(Br)s3)c3nsnc23)sc1Br
InChIInChI=1S/C15H7Br2FN2S3/c1-6-4-10(22-15(6)17)7-5-8(18)12(9-2-3-11(16)21-9)14-13(7)19-23-20-14/h2-5H,1H3
InChIKeyIFKDEVGEVRWHJC-UHFFFAOYSA-N
MW490.24 g/mol
LogP7.12
Rot. Bonds2

About 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole

7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole (PubChem CID 137490929) has the molecular formula C15H7Br2FN2S3 and a molecular weight of 490.24 g/mol. Its IUPAC name is 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
PubChem CID137490929
Molecular FormulaC15H7Br2FN2S3
Molecular Weight490.24 g/mol
Exact Mass487.81
IUPAC Name7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
SMILESCc1cc(-c2cc(F)c(-c3ccc(Br)s3)c3nsnc23)sc1Br
InChIInChI=1S/C15H7Br2FN2S3/c1-6-4-10(22-15(6)17)7-5-8(18)12(9-2-3-11(16)21-9)14-13(7)19-23-20-14/h2-5H,1H3
InChIKeyIFKDEVGEVRWHJC-UHFFFAOYSA-N
XLogP7.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.24
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole
CID 123551858
[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane
CID 153129697
7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 159206420
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174
4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine
CID 132938996
4,6-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
CID 101415080
4-(5-bromothiophen-2-yl)-7-[5-[4-[5-[4-(5-bromothiophen-2-yl)-5-fluoro-1,7a-dihydro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,5-bis(2-hexyldecoxy)phenyl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 147040275
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 130222216
4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 141270386
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The IUPAC name of 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole (CID 137490929) is 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole is Cc1cc(-c2cc(F)c(-c3ccc(Br)s3)c3nsnc23)sc1Br.
What is the InChIKey of 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
The InChIKey is IFKDEVGEVRWHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2FN2S3/c1-6-4-10(22-15(6)17)7-5-8(18)12(9-2-3-11(16)21-9)14-13(7)19-23-20-14/h2-5H,1H3.
What are the key properties of 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole?
7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole has a molecular weight of 490.24 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-4-methylthiophen-2-yl)-4-(5-bromothiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 137490929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).