azanium 1,1-dioxo-1,2-benzothiazol-3-olate

C7H8N2O3S — CID 11593632

IUPACazanium 1,1-dioxo-1,2-benzothiazol-3-olate
SMILESO=S1(=O)N=C([O-])c2ccccc21.[NH4+]
InChIInChI=1S/C7H5NO3S.H3N/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);1H3
InChIKeyXTPLQANXHDDXIH-UHFFFAOYSA-N
MW200.22 g/mol
LogP-0.13
Rot. Bonds

About azanium 1,1-dioxo-1,2-benzothiazol-3-olate

azanium 1,1-dioxo-1,2-benzothiazol-3-olate (PubChem CID 11593632) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is azanium 1,1-dioxo-1,2-benzothiazol-3-olate.

Molecular Properties

Compound Nameazanium 1,1-dioxo-1,2-benzothiazol-3-olate
PubChem CID11593632
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Nameazanium 1,1-dioxo-1,2-benzothiazol-3-olate
SMILESO=S1(=O)N=C([O-])c2ccccc21.[NH4+]
InChIInChI=1S/C7H5NO3S.H3N/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);1H3
InChIKeyXTPLQANXHDDXIH-UHFFFAOYSA-N
XLogP-0.13
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azanium 1,1-dioxo-1,2-benzothiazol-3-olate?
The IUPAC name of azanium 1,1-dioxo-1,2-benzothiazol-3-olate (CID 11593632) is azanium 1,1-dioxo-1,2-benzothiazol-3-olate.
What is the SMILES notation for azanium 1,1-dioxo-1,2-benzothiazol-3-olate?
The canonical SMILES for azanium 1,1-dioxo-1,2-benzothiazol-3-olate is O=S1(=O)N=C([O-])c2ccccc21.[NH4+].
What is the InChIKey of azanium 1,1-dioxo-1,2-benzothiazol-3-olate?
The InChIKey is XTPLQANXHDDXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.H3N/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);1H3.
What are the key properties of azanium 1,1-dioxo-1,2-benzothiazol-3-olate?
azanium 1,1-dioxo-1,2-benzothiazol-3-olate has a molecular weight of 200.22 g/mol, XLogP of -0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,1-dioxo-1,2-benzothiazol-3-olate is sourced from PubChem (CID 11593632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).