5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde

C11H5BrN2O2S — CID 138609335

IUPAC5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(Br)c3nsnc23)o1
InChIInChI=1S/C11H5BrN2O2S/c12-8-3-2-7(10-11(8)14-17-13-10)9-4-1-6(5-15)16-9/h1-5H
InChIKeyNCHXIAAFLOPEIM-UHFFFAOYSA-N
MW309.14 g/mol
LogP3.53
Rot. Bonds2

About 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde

5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde (PubChem CID 138609335) has the molecular formula C11H5BrN2O2S and a molecular weight of 309.14 g/mol. Its IUPAC name is 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde
PubChem CID138609335
Molecular FormulaC11H5BrN2O2S
Molecular Weight309.14 g/mol
Exact Mass307.93
IUPAC Name5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(Br)c3nsnc23)o1
InChIInChI=1S/C11H5BrN2O2S/c12-8-3-2-7(10-11(8)14-17-13-10)9-4-1-6(5-15)16-9/h1-5H
InChIKeyNCHXIAAFLOPEIM-UHFFFAOYSA-N
XLogP3.53
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromo-5-iodophenyl)furan-2-carbaldehyde
CID 130499478
5-(4-bromothiophen-3-yl)furan-2-carbaldehyde
CID 106886524
5-(4-bromo-2-methoxy-3-methylphenyl)furan-2-carbaldehyde
CID 169333130
5-(2-bromo-5-methylphenyl)furan-2-carbaldehyde
CID 82767033
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)furan-2-carbaldehyde
CID 65474543
5-(5-bromonaphthalen-1-yl)furan-2-carbaldehyde
CID 169331923
5-(4-bromo-2-hydroxyphenyl)furan-2-carbaldehyde
CID 169331808
5-(3-bromo-5-fluoro-2-iodophenyl)furan-2-carbaldehyde
CID 169335394
5-(4-bromo-2,5-dichlorophenyl)furan-2-carbaldehyde
CID 91674669
5-(2,5-dibromo-4-methylphenyl)furan-2-carbaldehyde
CID 169334657
5-(5-acetyl-2-bromophenyl)furan-2-carbaldehyde
CID 169335903
5-(3-bromo-2,5-dimethylphenyl)furan-2-carbaldehyde
CID 169332790

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde (CID 138609335) is 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(Br)c3nsnc23)o1.
What is the InChIKey of 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde?
The InChIKey is NCHXIAAFLOPEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN2O2S/c12-8-3-2-7(10-11(8)14-17-13-10)9-4-1-6(5-15)16-9/h1-5H.
What are the key properties of 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde?
5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde has a molecular weight of 309.14 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,1,3-benzothiadiazol-7-yl)furan-2-carbaldehyde is sourced from PubChem (CID 138609335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).