4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine

C10H9N5O2S2 — CID 107342822

IUPAC4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine
SMILESNc1snnc1CN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H9N5O2S2/c11-10-7(13-14-18-10)5-15-6-12-19(16,17)9-4-2-1-3-8(9)15/h1-4,6H,5,11H2
InChIKeyYJOQQNMYVSTMCL-UHFFFAOYSA-N
MW295.35 g/mol
LogP0.86
Rot. Bonds2

About 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine

4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine (PubChem CID 107342822) has the molecular formula C10H9N5O2S2 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine.

Molecular Properties

Compound Name4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine
PubChem CID107342822
Molecular FormulaC10H9N5O2S2
Molecular Weight295.35 g/mol
Exact Mass295.02
IUPAC Name4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine
SMILESNc1snnc1CN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H9N5O2S2/c11-10-7(13-14-18-10)5-15-6-12-19(16,17)9-4-2-1-3-8(9)15/h1-4,6H,5,11H2
InChIKeyYJOQQNMYVSTMCL-UHFFFAOYSA-N
XLogP0.86
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine?
The IUPAC name of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine (CID 107342822) is 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine.
What is the SMILES notation for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine?
The canonical SMILES for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine is Nc1snnc1CN1C=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine?
The InChIKey is YJOQQNMYVSTMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2S2/c11-10-7(13-14-18-10)5-15-6-12-19(16,17)9-4-2-1-3-8(9)15/h1-4,6H,5,11H2.
What are the key properties of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine?
4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine has a molecular weight of 295.35 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]thiadiazol-5-amine is sourced from PubChem (CID 107342822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).