5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole

C13H6BrFN2O3S — CID 43451288

IUPAC5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(Oc2ccc(F)cc2Br)ccc2scnc12
InChIInChI=1S/C13H6BrFN2O3S/c14-8-5-7(15)1-2-9(8)20-10-3-4-11-12(16-6-21-11)13(10)17(18)19/h1-6H
InChIKeyNFGUBJLQRUHZCS-UHFFFAOYSA-N
MW369.17 g/mol
LogP4.90
Rot. Bonds3

About 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole

5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole (PubChem CID 43451288) has the molecular formula C13H6BrFN2O3S and a molecular weight of 369.17 g/mol. Its IUPAC name is 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole
PubChem CID43451288
Molecular FormulaC13H6BrFN2O3S
Molecular Weight369.17 g/mol
Exact Mass367.93
IUPAC Name5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(Oc2ccc(F)cc2Br)ccc2scnc12
InChIInChI=1S/C13H6BrFN2O3S/c14-8-5-7(15)1-2-9(8)20-10-3-4-11-12(16-6-21-11)13(10)17(18)19/h1-6H
InChIKeyNFGUBJLQRUHZCS-UHFFFAOYSA-N
XLogP4.90
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 54.90
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-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-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-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole?
The IUPAC name of 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole (CID 43451288) is 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole.
What is the SMILES notation for 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole?
The canonical SMILES for 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole is O=[N+]([O-])c1c(Oc2ccc(F)cc2Br)ccc2scnc12.
What is the InChIKey of 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole?
The InChIKey is NFGUBJLQRUHZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrFN2O3S/c14-8-5-7(15)1-2-9(8)20-10-3-4-11-12(16-6-21-11)13(10)17(18)19/h1-6H.
What are the key properties of 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole?
5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole has a molecular weight of 369.17 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole is sourced from PubChem (CID 43451288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).