4,7-dibromo-5,6-difluoro-2,1-benzothiazole

C7HBr2F2NS — CID 148590766

IUPAC4,7-dibromo-5,6-difluoro-2,1-benzothiazole
SMILESFc1c(F)c(Br)c2nscc2c1Br
InChIInChI=1S/C7HBr2F2NS/c8-3-2-1-13-12-7(2)4(9)6(11)5(3)10/h1H
InChIKeyNAOZXEZDKGBUKX-UHFFFAOYSA-N
MW328.96 g/mol
LogP4.10
Rot. Bonds

About 4,7-dibromo-5,6-difluoro-2,1-benzothiazole

4,7-dibromo-5,6-difluoro-2,1-benzothiazole (PubChem CID 148590766) has the molecular formula C7HBr2F2NS and a molecular weight of 328.96 g/mol. Its IUPAC name is 4,7-dibromo-5,6-difluoro-2,1-benzothiazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-difluoro-2,1-benzothiazole
PubChem CID148590766
Molecular FormulaC7HBr2F2NS
Molecular Weight328.96 g/mol
Exact Mass326.82
IUPAC Name4,7-dibromo-5,6-difluoro-2,1-benzothiazole
SMILESFc1c(F)c(Br)c2nscc2c1Br
InChIInChI=1S/C7HBr2F2NS/c8-3-2-1-13-12-7(2)4(9)6(11)5(3)10/h1H
InChIKeyNAOZXEZDKGBUKX-UHFFFAOYSA-N
XLogP4.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.96
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 91474988
4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole
CID 102333705
4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 151920251
CID 87457293
CID 87457293
thieno[2,3-c][1,2]thiazol-4-amine
CID 96634769
3-bromo-4-ethenyl-1,2-thiazole
CID 177317052
3-bromo-4-methyl-1,2-thiazole;ethane
CID 164527461
4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 167061698
4-bromo-5-fluoro-2,1,3-benzothiadiazole
CID 159980541
1-bromo-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)benzene
CID 4282953
1,3,5-tris(3,5-dibromo-2,4,6-trifluorophenyl)-2,4,6-trifluorobenzene
CID 15490458
4,7-bis(4-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 132509972

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-difluoro-2,1-benzothiazole?
The IUPAC name of 4,7-dibromo-5,6-difluoro-2,1-benzothiazole (CID 148590766) is 4,7-dibromo-5,6-difluoro-2,1-benzothiazole.
What is the SMILES notation for 4,7-dibromo-5,6-difluoro-2,1-benzothiazole?
The canonical SMILES for 4,7-dibromo-5,6-difluoro-2,1-benzothiazole is Fc1c(F)c(Br)c2nscc2c1Br.
What is the InChIKey of 4,7-dibromo-5,6-difluoro-2,1-benzothiazole?
The InChIKey is NAOZXEZDKGBUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBr2F2NS/c8-3-2-1-13-12-7(2)4(9)6(11)5(3)10/h1H.
What are the key properties of 4,7-dibromo-5,6-difluoro-2,1-benzothiazole?
4,7-dibromo-5,6-difluoro-2,1-benzothiazole has a molecular weight of 328.96 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-difluoro-2,1-benzothiazole is sourced from PubChem (CID 148590766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).