2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline

C13H10N2O3S — CID 43364002

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
SMILESNc1ccccc1OC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H10N2O3S/c14-10-6-2-3-7-11(10)18-13-9-5-1-4-8-12(9)19(16,17)15-13/h1-8H,14H2
InChIKeyFSJXGPRPHVFXHU-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.80
Rot. Bonds1

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline (PubChem CID 43364002) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
PubChem CID43364002
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
SMILESNc1ccccc1OC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H10N2O3S/c14-10-6-2-3-7-11(10)18-13-9-5-1-4-8-12(9)19(16,17)15-13/h1-8H,14H2
InChIKeyFSJXGPRPHVFXHU-UHFFFAOYSA-N
XLogP1.80
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline 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 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline (CID 43364002) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline is Nc1ccccc1OC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline?
The InChIKey is FSJXGPRPHVFXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c14-10-6-2-3-7-11(10)18-13-9-5-1-4-8-12(9)19(16,17)15-13/h1-8H,14H2.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline has a molecular weight of 274.30 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline is sourced from PubChem (CID 43364002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).