5-(4-nitrophenoxy)-1,2-benzothiazole

C13H8N2O3S — CID 13269397

IUPAC5-(4-nitrophenoxy)-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)cc1
InChIInChI=1S/C13H8N2O3S/c16-15(17)10-1-3-11(4-2-10)18-12-5-6-13-9(7-12)8-14-19-13/h1-8H
InChIKeyOTKIXEOAIPKXRH-UHFFFAOYSA-N
MW272.29 g/mol
LogP4.00
Rot. Bonds3

About 5-(4-nitrophenoxy)-1,2-benzothiazole

5-(4-nitrophenoxy)-1,2-benzothiazole (PubChem CID 13269397) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is 5-(4-nitrophenoxy)-1,2-benzothiazole.

Molecular Properties

Compound Name5-(4-nitrophenoxy)-1,2-benzothiazole
PubChem CID13269397
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name5-(4-nitrophenoxy)-1,2-benzothiazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)cc1
InChIInChI=1S/C13H8N2O3S/c16-15(17)10-1-3-11(4-2-10)18-12-5-6-13-9(7-12)8-14-19-13/h1-8H
InChIKeyOTKIXEOAIPKXRH-UHFFFAOYSA-N
XLogP4.00
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4-nitrophenoxy)-1,2-benzothiazole 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 5-(4-nitrophenoxy)-1,2-benzothiazole?
The IUPAC name of 5-(4-nitrophenoxy)-1,2-benzothiazole (CID 13269397) is 5-(4-nitrophenoxy)-1,2-benzothiazole.
What is the SMILES notation for 5-(4-nitrophenoxy)-1,2-benzothiazole?
The canonical SMILES for 5-(4-nitrophenoxy)-1,2-benzothiazole is O=[N+]([O-])c1ccc(Oc2ccc3sncc3c2)cc1.
What is the InChIKey of 5-(4-nitrophenoxy)-1,2-benzothiazole?
The InChIKey is OTKIXEOAIPKXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-15(17)10-1-3-11(4-2-10)18-12-5-6-13-9(7-12)8-14-19-13/h1-8H.
What are the key properties of 5-(4-nitrophenoxy)-1,2-benzothiazole?
5-(4-nitrophenoxy)-1,2-benzothiazole has a molecular weight of 272.29 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenoxy)-1,2-benzothiazole is sourced from PubChem (CID 13269397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).