5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde

C11H5ClN2OS2 — CID 65475120

IUPAC5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2c(Cl)ccc3nsnc23)s1
InChIInChI=1S/C11H5ClN2OS2/c12-7-2-3-8-11(14-17-13-8)10(7)9-4-1-6(5-15)16-9/h1-5H
InChIKeyHHWLXQYRKGVRTD-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.89
Rot. Bonds2

About 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde

5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde (PubChem CID 65475120) has the molecular formula C11H5ClN2OS2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde
PubChem CID65475120
Molecular FormulaC11H5ClN2OS2
Molecular Weight280.76 g/mol
Exact Mass279.95
IUPAC Name5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2c(Cl)ccc3nsnc23)s1
InChIInChI=1S/C11H5ClN2OS2/c12-7-2-3-8-11(14-17-13-8)10(7)9-4-1-6(5-15)16-9/h1-5H
InChIKeyHHWLXQYRKGVRTD-UHFFFAOYSA-N
XLogP3.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde (CID 65475120) is 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde is O=Cc1ccc(-c2c(Cl)ccc3nsnc23)s1.
What is the InChIKey of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde?
The InChIKey is HHWLXQYRKGVRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClN2OS2/c12-7-2-3-8-11(14-17-13-8)10(7)9-4-1-6(5-15)16-9/h1-5H.
What are the key properties of 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde?
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde has a molecular weight of 280.76 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 65475120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).