4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine

C13H10ClN5OS — CID 165365169

IUPAC4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine
SMILESCOc1ccc(Cl)cc1/N=N/c1ccc(N)c2nsnc12
InChIInChI=1S/C13H10ClN5OS/c1-20-11-5-2-7(14)6-10(11)17-16-9-4-3-8(15)12-13(9)19-21-18-12/h2-6H,15H2,1H3/b17-16+
InChIKeyAZDRNJYYYFAEJM-WUKNDPDISA-N
MW319.78 g/mol
LogP4.35
Rot. Bonds3

About 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine

4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine (PubChem CID 165365169) has the molecular formula C13H10ClN5OS and a molecular weight of 319.78 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine
PubChem CID165365169
Molecular FormulaC13H10ClN5OS
Molecular Weight319.78 g/mol
Exact Mass319.03
IUPAC Name4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine
SMILESCOc1ccc(Cl)cc1/N=N/c1ccc(N)c2nsnc12
InChIInChI=1S/C13H10ClN5OS/c1-20-11-5-2-7(14)6-10(11)17-16-9-4-3-8(15)12-13(9)19-21-18-12/h2-6H,15H2,1H3/b17-16+
InChIKeyAZDRNJYYYFAEJM-WUKNDPDISA-N
XLogP4.35
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine?
The IUPAC name of 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine (CID 165365169) is 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine.
What is the SMILES notation for 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine?
The canonical SMILES for 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine is COc1ccc(Cl)cc1/N=N/c1ccc(N)c2nsnc12.
What is the InChIKey of 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine?
The InChIKey is AZDRNJYYYFAEJM-WUKNDPDISA-N. The full InChI is InChI=1S/C13H10ClN5OS/c1-20-11-5-2-7(14)6-10(11)17-16-9-4-3-8(15)12-13(9)19-21-18-12/h2-6H,15H2,1H3/b17-16+.
What are the key properties of 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine?
4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine has a molecular weight of 319.78 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxyphenyl)diazenyl]-2,1,3-benzothiadiazol-7-amine is sourced from PubChem (CID 165365169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).