sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one

C7H4NNaO3S — CID 656582

IUPACsodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one
SMILESO=C1[N-]S(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyWINXNKPZLFISPD-UHFFFAOYSA-M
MW205.17 g/mol
LogP-2.09
Rot. Bonds

About sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one

sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one (PubChem CID 656582) has the molecular formula C7H4NNaO3S and a molecular weight of 205.17 g/mol. Its IUPAC name is sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one.

Molecular Properties

Compound Namesodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one
PubChem CID656582
Molecular FormulaC7H4NNaO3S
Molecular Weight205.17 g/mol
Exact Mass204.98
IUPAC Namesodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one
SMILESO=C1[N-]S(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyWINXNKPZLFISPD-UHFFFAOYSA-M
XLogP-2.09
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium 1,1-dioxo-1,2-benzothiazol-2-id-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 sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The IUPAC name of sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one (CID 656582) is sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one.
What is the SMILES notation for sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The canonical SMILES for sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one is O=C1[N-]S(=O)(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one?
The InChIKey is WINXNKPZLFISPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one?
sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one has a molecular weight of 205.17 g/mol, XLogP of -2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1-dioxo-1,2-benzothiazol-2-id-3-one is sourced from PubChem (CID 656582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).