2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C10H8N4O3S2 — CID 55044535

IUPAC2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1snnc1CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H8N4O3S2/c11-9-7(12-13-18-9)5-14-10(15)6-3-1-2-4-8(6)19(14,16)17/h1-4H,5,11H2
InChIKeyHEUBTXNCFHRZED-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.47
Rot. Bonds2

About 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 55044535) has the molecular formula C10H8N4O3S2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID55044535
Molecular FormulaC10H8N4O3S2
Molecular Weight296.33 g/mol
Exact Mass296.00
IUPAC Name2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1snnc1CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H8N4O3S2/c11-9-7(12-13-18-9)5-14-10(15)6-3-1-2-4-8(6)19(14,16)17/h1-4H,5,11H2
InChIKeyHEUBTXNCFHRZED-UHFFFAOYSA-N
XLogP0.47
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 55044535) is 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is Nc1snnc1CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is HEUBTXNCFHRZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3S2/c11-9-7(12-13-18-9)5-14-10(15)6-3-1-2-4-8(6)19(14,16)17/h1-4H,5,11H2.
What are the key properties of 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 296.33 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 55044535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).