copper 1,1-dioxo-1,2-benzothiazol-3-one

C7H5CuNO3S+2 — CID 22111443

IUPACcopper 1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2ccccc21.[Cu+2]
InChIInChI=1S/C7H5NO3S.Cu/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+2
InChIKeyGZSPPZFRBXFREF-UHFFFAOYSA-N
MW246.73 g/mol
LogP0.12
Rot. Bonds

About copper 1,1-dioxo-1,2-benzothiazol-3-one

copper 1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 22111443) has the molecular formula C7H5CuNO3S+2 and a molecular weight of 246.73 g/mol. Its IUPAC name is copper 1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Namecopper 1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID22111443
Molecular FormulaC7H5CuNO3S+2
Molecular Weight246.73 g/mol
Exact Mass245.93
IUPAC Namecopper 1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2ccccc21.[Cu+2]
InChIInChI=1S/C7H5NO3S.Cu/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+2
InChIKeyGZSPPZFRBXFREF-UHFFFAOYSA-N
XLogP0.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.73
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze copper 1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper 1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of copper 1,1-dioxo-1,2-benzothiazol-3-one (CID 22111443) is copper 1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for copper 1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for copper 1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2ccccc21.[Cu+2].
What is the InChIKey of copper 1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is GZSPPZFRBXFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.Cu/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+2.
What are the key properties of copper 1,1-dioxo-1,2-benzothiazol-3-one?
copper 1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 246.73 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper 1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 22111443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).