2,1,3-benzothiadiazol-4-ol

C6H4N2OS — CID 4914673

IUPAC2,1,3-benzothiadiazol-4-ol
SMILESOc1cccc2nsnc12
InChIInChI=1S/C6H4N2OS/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,9H
InChIKeyHYQIDLQSPAWDSE-UHFFFAOYSA-N
MW152.18 g/mol
LogP1.40
Rot. Bonds

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

2,1,3-benzothiadiazol-4-ol (PubChem CID 4914673) has the molecular formula C6H4N2OS and a molecular weight of 152.18 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-4-ol.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-4-ol
PubChem CID4914673
Molecular FormulaC6H4N2OS
Molecular Weight152.18 g/mol
Exact Mass152.00
IUPAC Name2,1,3-benzothiadiazol-4-ol
SMILESOc1cccc2nsnc12
InChIInChI=1S/C6H4N2OS/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,9H
InChIKeyHYQIDLQSPAWDSE-UHFFFAOYSA-N
XLogP1.40
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-4-ol?
The IUPAC name of 2,1,3-benzothiadiazol-4-ol (CID 4914673) is 2,1,3-benzothiadiazol-4-ol.
What is the SMILES notation for 2,1,3-benzothiadiazol-4-ol?
The canonical SMILES for 2,1,3-benzothiadiazol-4-ol is Oc1cccc2nsnc12.
What is the InChIKey of 2,1,3-benzothiadiazol-4-ol?
The InChIKey is HYQIDLQSPAWDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,9H.
What are the key properties of 2,1,3-benzothiadiazol-4-ol?
2,1,3-benzothiadiazol-4-ol has a molecular weight of 152.18 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-4-ol is sourced from PubChem (CID 4914673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).