3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole

C12H9BrN2S — CID 91473343

IUPAC3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole
SMILESBrc1cccc(N2SNc3ccccc32)c1
InChIInChI=1S/C12H9BrN2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-16-15/h1-8,14H
InChIKeyHENZRHKYIDNLID-UHFFFAOYSA-N
MW293.19 g/mol
LogP4.58
Rot. Bonds1

About 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole

3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole (PubChem CID 91473343) has the molecular formula C12H9BrN2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole
PubChem CID91473343
Molecular FormulaC12H9BrN2S
Molecular Weight293.19 g/mol
Exact Mass291.97
IUPAC Name3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole
SMILESBrc1cccc(N2SNc3ccccc32)c1
InChIInChI=1S/C12H9BrN2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-16-15/h1-8,14H
InChIKeyHENZRHKYIDNLID-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole
CID 91064866
3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole
CID 90985658
5-(3-bromophenyl)-10-naphthalen-1-ylphenazine
CID 141487978
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075
(2S,5S)-3-(3-bromophenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 7722521
(2R,5R)-3-(3-bromophenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 7722274
2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
CID 84608640
4-(3-bromophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007491
4-(3-bromophenyl)-1,2,4-triazole
CID 18001275
1-(3-bromophenyl)pyrrolidine
CID 7016459
3-[(3-bromophenyl)methyl]-1,2-dihydrobenzimidazole
CID 174630885
1,3-dibromocyclodeca-1,3,5,7,9-pentaene
CID 144708258

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole?
The IUPAC name of 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole (CID 91473343) is 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole?
The canonical SMILES for 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole is Brc1cccc(N2SNc3ccccc32)c1.
What is the InChIKey of 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole?
The InChIKey is HENZRHKYIDNLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-16-15/h1-8,14H.
What are the key properties of 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole?
3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole has a molecular weight of 293.19 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole is sourced from PubChem (CID 91473343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).