4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole

C6Br2Cl2N2S — CID 67515482

IUPAC4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole
SMILESClc1c(Cl)c(Br)c2nsnc2c1Br
InChIInChI=1S/C6Br2Cl2N2S/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6
InChIKeyHIAJJWRLCFFJRQ-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.52
Rot. Bonds

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

4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole (PubChem CID 67515482) has the molecular formula C6Br2Cl2N2S and a molecular weight of 362.86 g/mol. Its IUPAC name is 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole
PubChem CID67515482
Molecular FormulaC6Br2Cl2N2S
Molecular Weight362.86 g/mol
Exact Mass359.75
IUPAC Name4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole
SMILESClc1c(Cl)c(Br)c2nsnc2c1Br
InChIInChI=1S/C6Br2Cl2N2S/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6
InChIKeyHIAJJWRLCFFJRQ-UHFFFAOYSA-N
XLogP4.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole (CID 67515482) is 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole is Clc1c(Cl)c(Br)c2nsnc2c1Br.
What is the InChIKey of 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole?
The InChIKey is HIAJJWRLCFFJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Br2Cl2N2S/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6.
What are the key properties of 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole?
4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole has a molecular weight of 362.86 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole is sourced from PubChem (CID 67515482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).