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

C13H9ClN2O3S — CID 43364043

IUPAC5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
SMILESNc1cc(Cl)ccc1OC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H9ClN2O3S/c14-8-5-6-11(10(15)7-8)19-13-9-3-1-2-4-12(9)20(17,18)16-13/h1-7H,15H2
InChIKeyIMSCPYCNTHLJAX-UHFFFAOYSA-N
MW308.75 g/mol
LogP2.45
Rot. Bonds1

About 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline

5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline (PubChem CID 43364043) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline.

Molecular Properties

Compound Name5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
PubChem CID43364043
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline
SMILESNc1cc(Cl)ccc1OC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H9ClN2O3S/c14-8-5-6-11(10(15)7-8)19-13-9-3-1-2-4-12(9)20(17,18)16-13/h1-7H,15H2
InChIKeyIMSCPYCNTHLJAX-UHFFFAOYSA-N
XLogP2.45
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline?
The IUPAC name of 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline (CID 43364043) is 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline.
What is the SMILES notation for 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline?
The canonical SMILES for 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline is Nc1cc(Cl)ccc1OC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline?
The InChIKey is IMSCPYCNTHLJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c14-8-5-6-11(10(15)7-8)19-13-9-3-1-2-4-12(9)20(17,18)16-13/h1-7H,15H2.
What are the key properties of 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline?
5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline has a molecular weight of 308.75 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]aniline is sourced from PubChem (CID 43364043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).