2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline

C13H8BrN3O2S — CID 63110987

IUPAC2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1-c1nc2cc(Br)ccc2s1
InChIInChI=1S/C13H8BrN3O2S/c14-7-1-4-12-11(5-7)16-13(20-12)9-3-2-8(17(18)19)6-10(9)15/h1-6H,15H2
InChIKeyZRPFPZBAWAFJAC-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.22
Rot. Bonds2

About 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline

2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline (PubChem CID 63110987) has the molecular formula C13H8BrN3O2S and a molecular weight of 350.20 g/mol. Its IUPAC name is 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
PubChem CID63110987
Molecular FormulaC13H8BrN3O2S
Molecular Weight350.20 g/mol
Exact Mass348.95
IUPAC Name2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1-c1nc2cc(Br)ccc2s1
InChIInChI=1S/C13H8BrN3O2S/c14-7-1-4-12-11(5-7)16-13(20-12)9-3-2-8(17(18)19)6-10(9)15/h1-6H,15H2
InChIKeyZRPFPZBAWAFJAC-UHFFFAOYSA-N
XLogP4.22
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline 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-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline?
The IUPAC name of 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline (CID 63110987) is 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline.
What is the SMILES notation for 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline?
The canonical SMILES for 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline is Nc1cc([N+](=O)[O-])ccc1-c1nc2cc(Br)ccc2s1.
What is the InChIKey of 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline?
The InChIKey is ZRPFPZBAWAFJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2S/c14-7-1-4-12-11(5-7)16-13(20-12)9-3-2-8(17(18)19)6-10(9)15/h1-6H,15H2.
What are the key properties of 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline?
2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline has a molecular weight of 350.20 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-benzothiazol-2-yl)-5-nitroaniline is sourced from PubChem (CID 63110987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).