4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane

C23H17Br3F2N4S4Sn — CID 159748656

IUPAC4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane
SMILESC[Sn](C)(C)c1cccs1.Fc1cc(-c2cccs2)c2nsnc2c1Br.Fc1cc(Br)c2nsnc2c1Br
InChIInChI=1S/C10H4BrFN2S2.C6HBr2FN2S.C4H3S.3CH3.Sn/c11-8-6(12)4-5(7-2-1-3-15-7)9-10(8)14-16-13-9;7-2-1-3(9)4(8)6-5(2)10-12-11-6;1-2-4-5-3-1;;;;/h1-4H;1H;1-3H;3*1H3;
InChIKeyNDJISIOYBCOZFP-UHFFFAOYSA-N
MW874.10 g/mol
LogP9.97
Rot. Bonds2

About 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane

4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane (PubChem CID 159748656) has the molecular formula C23H17Br3F2N4S4Sn and a molecular weight of 874.10 g/mol. Its IUPAC name is 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane.

Molecular Properties

Compound Name4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane
PubChem CID159748656
Molecular FormulaC23H17Br3F2N4S4Sn
Molecular Weight874.10 g/mol
Exact Mass871.69
IUPAC Name4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane
SMILESC[Sn](C)(C)c1cccs1.Fc1cc(-c2cccs2)c2nsnc2c1Br.Fc1cc(Br)c2nsnc2c1Br
InChIInChI=1S/C10H4BrFN2S2.C6HBr2FN2S.C4H3S.3CH3.Sn/c11-8-6(12)4-5(7-2-1-3-15-7)9-10(8)14-16-13-9;7-2-1-3(9)4(8)6-5(2)10-12-11-6;1-2-4-5-3-1;;;;/h1-4H;1H;1-3H;3*1H3;
InChIKeyNDJISIOYBCOZFP-UHFFFAOYSA-N
XLogP9.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.10
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane with MolForge

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Related Compounds

4-(4-methylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 91056962
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
5-fluoro-4,7-dithiophen-2-yl-2,1,3-benzoxadiazole
CID 129229165
5-fluoro-6-methyl-4-thiophen-2-yl-2,1,3-benzothiadiazole
CID 170016732
2-[4-[(E)-2-(2,5-difluoro-4-thiophen-2-ylphenyl)ethenyl]-2,5-difluorophenyl]thiophene
CID 139049402
4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 151920251
[5-[5-fluoro-7-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-trimethylsilane
CID 153129697
2-(3-bromo-2,5-dimethylphenyl)thiophene
CID 172709193
2-methyl-3-thiophen-2-ylpyridine
CID 118471782
6,7-dimethyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 50992957
2-(3-fluoro-2-methoxyphenyl)thiophene
CID 91195833
4,9-dimethyl-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 164741343

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane?
The IUPAC name of 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane (CID 159748656) is 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane.
What is the SMILES notation for 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane?
The canonical SMILES for 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane is C[Sn](C)(C)c1cccs1.Fc1cc(-c2cccs2)c2nsnc2c1Br.Fc1cc(Br)c2nsnc2c1Br.
What is the InChIKey of 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane?
The InChIKey is NDJISIOYBCOZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrFN2S2.C6HBr2FN2S.C4H3S.3CH3.Sn/c11-8-6(12)4-5(7-2-1-3-15-7)9-10(8)14-16-13-9;7-2-1-3(9)4(8)6-5(2)10-12-11-6;1-2-4-5-3-1;;;;/h1-4H;1H;1-3H;3*1H3;.
What are the key properties of 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane?
4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane has a molecular weight of 874.10 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole;4,7-dibromo-5-fluoro-2,1,3-benzothiadiazole;trimethyl(thiophen-2-yl)stannane is sourced from PubChem (CID 159748656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).