4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole

C12H5BrClFN2S — CID 170016840

IUPAC4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole
SMILESFc1c(Cl)c(Br)c2nsnc2c1-c1ccccc1
InChIInChI=1S/C12H5BrClFN2S/c13-8-9(14)10(15)7(6-4-2-1-3-5-6)11-12(8)17-18-16-11/h1-5H
InChIKeyIORVNFRCUAJMOM-UHFFFAOYSA-N
MW343.61 g/mol
LogP4.91
Rot. Bonds1

About 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole

4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole (PubChem CID 170016840) has the molecular formula C12H5BrClFN2S and a molecular weight of 343.61 g/mol. Its IUPAC name is 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole
PubChem CID170016840
Molecular FormulaC12H5BrClFN2S
Molecular Weight343.61 g/mol
Exact Mass341.90
IUPAC Name4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole
SMILESFc1c(Cl)c(Br)c2nsnc2c1-c1ccccc1
InChIInChI=1S/C12H5BrClFN2S/c13-8-9(14)10(15)7(6-4-2-1-3-5-6)11-12(8)17-18-16-11/h1-5H
InChIKeyIORVNFRCUAJMOM-UHFFFAOYSA-N
XLogP4.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5,6-difluoro-7-[4-(1-phenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 167061698
4,7-bis(4-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 132509972
4,7-dibromo-5,6-dichloro-2,1,3-benzothiadiazole
CID 67515482
4-bromo-7-(2-bromophenyl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 151920251
4-bromo-5,6-difluoro-7-thiophen-3-yl-2,1,3-benzothiadiazole
CID 102333705
1,2,3-trichloro-5-fluoro-4,6-diphenylbenzene
CID 175475336
6,7-diphenyl-4,9-bis[4-(4-phenylphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 139352086
3,4-dichloro-8-fluoro-7-methyl-2-phenylbicyclo[3.2.1]octa-1,3,5(8)-trien-6-one
CID 141029954
5-bromo-2,4-dichloro-6-methyl-3-phenylpyridine
CID 59007781
CID 142461684
CID 142461684
3-chloro-5-methyl-4-phenyl-1,2-thiazole
CID 57108416
1-bromo-2,3,6-trifluoro-5-iodo-4-phenylbenzene
CID 141175121

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole (CID 170016840) is 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole is Fc1c(Cl)c(Br)c2nsnc2c1-c1ccccc1.
What is the InChIKey of 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole?
The InChIKey is IORVNFRCUAJMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClFN2S/c13-8-9(14)10(15)7(6-4-2-1-3-5-6)11-12(8)17-18-16-11/h1-5H.
What are the key properties of 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole?
4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole has a molecular weight of 343.61 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-6-fluoro-7-phenyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 170016840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).