5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine

C13H8BrIN2S — CID 43304451

IUPAC5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(Nc3ccc(I)cc3)nc2c1
InChIInChI=1S/C13H8BrIN2S/c14-8-1-6-12-11(7-8)17-13(18-12)16-10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
InChIKeyFOULTRIZZCGFGC-UHFFFAOYSA-N
MW431.10 g/mol
LogP5.41
Rot. Bonds2

About 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine

5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine (PubChem CID 43304451) has the molecular formula C13H8BrIN2S and a molecular weight of 431.10 g/mol. Its IUPAC name is 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine
PubChem CID43304451
Molecular FormulaC13H8BrIN2S
Molecular Weight431.10 g/mol
Exact Mass429.86
IUPAC Name5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine
SMILESBrc1ccc2sc(Nc3ccc(I)cc3)nc2c1
InChIInChI=1S/C13H8BrIN2S/c14-8-1-6-12-11(7-8)17-13(18-12)16-10-4-2-9(15)3-5-10/h1-7H,(H,16,17)
InChIKeyFOULTRIZZCGFGC-UHFFFAOYSA-N
XLogP5.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.10
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine 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-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine (CID 43304451) is 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine is Brc1ccc2sc(Nc3ccc(I)cc3)nc2c1.
What is the InChIKey of 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine?
The InChIKey is FOULTRIZZCGFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIN2S/c14-8-1-6-12-11(7-8)17-13(18-12)16-10-4-2-9(15)3-5-10/h1-7H,(H,16,17).
What are the key properties of 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine has a molecular weight of 431.10 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43304451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).