4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline

C13H8BrN3O2S — CID 79520494

IUPAC4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
SMILESNc1ccc(-c2nc3ccc(Br)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8BrN3O2S/c14-8-2-4-10-12(6-8)20-13(16-10)7-1-3-9(15)11(5-7)17(18)19/h1-6H,15H2
InChIKeyGQHIFGIJRBZEKJ-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.22
Rot. Bonds2

About 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline

4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline (PubChem CID 79520494) has the molecular formula C13H8BrN3O2S and a molecular weight of 350.20 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
PubChem CID79520494
Molecular FormulaC13H8BrN3O2S
Molecular Weight350.20 g/mol
Exact Mass348.95
IUPAC Name4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
SMILESNc1ccc(-c2nc3ccc(Br)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8BrN3O2S/c14-8-2-4-10-12(6-8)20-13(16-10)7-1-3-9(15)11(5-7)17(18)19/h1-6H,15H2
InChIKeyGQHIFGIJRBZEKJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline?
The IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline (CID 79520494) is 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline?
The canonical SMILES for 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline is Nc1ccc(-c2nc3ccc(Br)cc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline?
The InChIKey is GQHIFGIJRBZEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2S/c14-8-2-4-10-12(6-8)20-13(16-10)7-1-3-9(15)11(5-7)17(18)19/h1-6H,15H2.
What are the key properties of 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline?
4-(6-bromo-1,3-benzothiazol-2-yl)-2-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 4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline is sourced from PubChem (CID 79520494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).