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

C13H9BrN2S — CID 10335228

IUPAC4-(6-bromo-1,3-benzothiazol-2-yl)aniline
SMILESNc1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C13H9BrN2S/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2
InChIKeyWZRRXNJALRCBNH-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.31
Rot. Bonds1

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

4-(6-bromo-1,3-benzothiazol-2-yl)aniline (PubChem CID 10335228) has the molecular formula C13H9BrN2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 4-(6-bromo-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-(6-bromo-1,3-benzothiazol-2-yl)aniline
PubChem CID10335228
Molecular FormulaC13H9BrN2S
Molecular Weight305.20 g/mol
Exact Mass303.97
IUPAC Name4-(6-bromo-1,3-benzothiazol-2-yl)aniline
SMILESNc1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C13H9BrN2S/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2
InChIKeyWZRRXNJALRCBNH-UHFFFAOYSA-N
XLogP4.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-(6-bromo-1,3-benzothiazol-2-yl)aniline (CID 10335228) is 4-(6-bromo-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-(6-bromo-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-(6-bromo-1,3-benzothiazol-2-yl)aniline is Nc1ccc(-c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of 4-(6-bromo-1,3-benzothiazol-2-yl)aniline?
The InChIKey is WZRRXNJALRCBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2.
What are the key properties of 4-(6-bromo-1,3-benzothiazol-2-yl)aniline?
4-(6-bromo-1,3-benzothiazol-2-yl)aniline has a molecular weight of 305.20 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 10335228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).