4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole

C8H6Br2N2OS — CID 90084924

IUPAC4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole
SMILESCOc1c(C)c(Br)c2nsnc2c1Br
InChIInChI=1S/C8H6Br2N2OS/c1-3-4(9)6-7(12-14-11-6)5(10)8(3)13-2/h1-2H3
InChIKeyDDKLGSAXVPTMAI-UHFFFAOYSA-N
MW338.02 g/mol
LogP3.53
Rot. Bonds1

About 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole

4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole (PubChem CID 90084924) has the molecular formula C8H6Br2N2OS and a molecular weight of 338.02 g/mol. Its IUPAC name is 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole
PubChem CID90084924
Molecular FormulaC8H6Br2N2OS
Molecular Weight338.02 g/mol
Exact Mass335.86
IUPAC Name4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole
SMILESCOc1c(C)c(Br)c2nsnc2c1Br
InChIInChI=1S/C8H6Br2N2OS/c1-3-4(9)6-7(12-14-11-6)5(10)8(3)13-2/h1-2H3
InChIKeyDDKLGSAXVPTMAI-UHFFFAOYSA-N
XLogP3.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.02
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 91474988
4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole
CID 67515482
4,6-dibromo-5H-azirino[2,3-f][2,1,3]benzothiadiazole
CID 136994107
4-bromo-7-methyl-2,1,3-benzothiadiazol-5-amine
CID 19691938
4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
CID 90241838
7-bromo-4-methoxy-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 149181208
4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole
CID 123143923
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
2-bromo-3,6-dimethoxy-4,5-dimethylbenzaldehyde
CID 11097704
5,6-difluoro-4,7-dimethyl-2,1,3-benzothiadiazole
CID 58037133
2-bromo-1,4,5,8-tetramethoxy-3-methylnaphthalene
CID 15362253
2-bromo-3,5,6-trimethoxy-4-methylbenzaldehyde
CID 11403516

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole (CID 90084924) is 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole is COc1c(C)c(Br)c2nsnc2c1Br.
What is the InChIKey of 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole?
The InChIKey is DDKLGSAXVPTMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2N2OS/c1-3-4(9)6-7(12-14-11-6)5(10)8(3)13-2/h1-2H3.
What are the key properties of 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole?
4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole has a molecular weight of 338.02 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 90084924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).