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

C12H13N5O2S2 — CID 107342813

IUPAC4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1CN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H13N5O2S2/c1-2-13-12-9(15-16-20-12)7-17-8-14-21(18,19)11-6-4-3-5-10(11)17/h3-6,8,13H,2,7H2,1H3
InChIKeyUKPLUKFTWJBDBY-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.71
Rot. Bonds4

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

4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine (PubChem CID 107342813) has the molecular formula C12H13N5O2S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine
PubChem CID107342813
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC Name4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1CN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H13N5O2S2/c1-2-13-12-9(15-16-20-12)7-17-8-14-21(18,19)11-6-4-3-5-10(11)17/h3-6,8,13H,2,7H2,1H3
InChIKeyUKPLUKFTWJBDBY-UHFFFAOYSA-N
XLogP1.71
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.71
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]-N-ethylthiadiazol-5-amine?
The IUPAC name of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine (CID 107342813) is 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine.
What is the SMILES notation for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine?
The canonical SMILES for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine is CCNc1snnc1CN1C=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine?
The InChIKey is UKPLUKFTWJBDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-2-13-12-9(15-16-20-12)7-17-8-14-21(18,19)11-6-4-3-5-10(11)17/h3-6,8,13H,2,7H2,1H3.
What are the key properties of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine?
4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-N-ethylthiadiazol-5-amine has a molecular weight of 323.40 g/mol, XLogP of 1.71, 4 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]-N-ethylthiadiazol-5-amine is sourced from PubChem (CID 107342813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).