2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol

C13H8ClN3OS — CID 779833

IUPAC2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol
SMILESOc1ccc(Cl)cc1/C=N/c1cccc2nsnc12
InChIInChI=1S/C13H8ClN3OS/c14-9-4-5-12(18)8(6-9)7-15-10-2-1-3-11-13(10)17-19-16-11/h1-7,18H/b15-7+
InChIKeyISYDIXFALFUFDF-VIZOYTHASA-N
MW289.75 g/mol
LogP3.80
Rot. Bonds2

About 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol

2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol (PubChem CID 779833) has the molecular formula C13H8ClN3OS and a molecular weight of 289.75 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol
PubChem CID779833
Molecular FormulaC13H8ClN3OS
Molecular Weight289.75 g/mol
Exact Mass289.01
IUPAC Name2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol
SMILESOc1ccc(Cl)cc1/C=N/c1cccc2nsnc12
InChIInChI=1S/C13H8ClN3OS/c14-9-4-5-12(18)8(6-9)7-15-10-2-1-3-11-13(10)17-19-16-11/h1-7,18H/b15-7+
InChIKeyISYDIXFALFUFDF-VIZOYTHASA-N
XLogP3.80
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol (CID 779833) is 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol is Oc1ccc(Cl)cc1/C=N/c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol?
The InChIKey is ISYDIXFALFUFDF-VIZOYTHASA-N. The full InChI is InChI=1S/C13H8ClN3OS/c14-9-4-5-12(18)8(6-9)7-15-10-2-1-3-11-13(10)17-19-16-11/h1-7,18H/b15-7+.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol?
2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol has a molecular weight of 289.75 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-yliminomethyl)-4-chlorophenol is sourced from PubChem (CID 779833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).