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

C12H13N5O2S2 — CID 62194885

IUPAC4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1CN1C=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C12H13N5O2S2/c1-2-13-12-10(15-16-20-12)7-17-8-14-9-5-3-4-6-11(9)21(17,18)19/h3-6,8,13H,2,7H2,1H3
InChIKeyGVRGFHFVKVRNKF-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.83
Rot. Bonds4

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

4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine (PubChem CID 62194885) 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-2-yl)methyl]-N-ethylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine
PubChem CID62194885
Molecular FormulaC12H13N5O2S2
Molecular Weight323.40 g/mol
Exact Mass323.05
IUPAC Name4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1CN1C=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C12H13N5O2S2/c1-2-13-12-10(15-16-20-12)7-17-8-14-9-5-3-4-6-11(9)21(17,18)19/h3-6,8,13H,2,7H2,1H3
InChIKeyGVRGFHFVKVRNKF-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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-2-yl)methyl]-N-ethylthiadiazol-5-amine?
The IUPAC name of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine (CID 62194885) is 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine.
What is the SMILES notation for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine?
The canonical SMILES for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine is CCNc1snnc1CN1C=Nc2ccccc2S1(=O)=O.
What is the InChIKey of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine?
The InChIKey is GVRGFHFVKVRNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S2/c1-2-13-12-10(15-16-20-12)7-17-8-14-9-5-3-4-6-11(9)21(17,18)19/h3-6,8,13H,2,7H2,1H3.
What are the key properties of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine?
4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)methyl]-N-ethylthiadiazol-5-amine has a molecular weight of 323.40 g/mol, XLogP of 1.83, 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-2-yl)methyl]-N-ethylthiadiazol-5-amine is sourced from PubChem (CID 62194885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).