4-amino-2,1,3-benzothiadiazol-5-ol

C6H5N3OS — CID 135411839

IUPAC4-amino-2,1,3-benzothiadiazol-5-ol
SMILESNc1c(O)ccc2nsnc12
InChIInChI=1S/C6H5N3OS/c7-5-4(10)2-1-3-6(5)9-11-8-3/h1-2,10H,7H2
InChIKeyPFZFOLWGDZOUIU-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.98
Rot. Bonds

About 4-amino-2,1,3-benzothiadiazol-5-ol

4-amino-2,1,3-benzothiadiazol-5-ol (PubChem CID 135411839) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 4-amino-2,1,3-benzothiadiazol-5-ol.

Molecular Properties

Compound Name4-amino-2,1,3-benzothiadiazol-5-ol
PubChem CID135411839
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name4-amino-2,1,3-benzothiadiazol-5-ol
SMILESNc1c(O)ccc2nsnc12
InChIInChI=1S/C6H5N3OS/c7-5-4(10)2-1-3-6(5)9-11-8-3/h1-2,10H,7H2
InChIKeyPFZFOLWGDZOUIU-UHFFFAOYSA-N
XLogP0.98
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,1,3-benzothiadiazol-5-ol?
The IUPAC name of 4-amino-2,1,3-benzothiadiazol-5-ol (CID 135411839) is 4-amino-2,1,3-benzothiadiazol-5-ol.
What is the SMILES notation for 4-amino-2,1,3-benzothiadiazol-5-ol?
The canonical SMILES for 4-amino-2,1,3-benzothiadiazol-5-ol is Nc1c(O)ccc2nsnc12.
What is the InChIKey of 4-amino-2,1,3-benzothiadiazol-5-ol?
The InChIKey is PFZFOLWGDZOUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c7-5-4(10)2-1-3-6(5)9-11-8-3/h1-2,10H,7H2.
What are the key properties of 4-amino-2,1,3-benzothiadiazol-5-ol?
4-amino-2,1,3-benzothiadiazol-5-ol has a molecular weight of 167.19 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,1,3-benzothiadiazol-5-ol is sourced from PubChem (CID 135411839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).