2-(1,3-benzothiazol-2-yl)-4-bromoaniline

C13H9BrN2S — CID 761580

IUPAC2-(1,3-benzothiazol-2-yl)-4-bromoaniline
SMILESNc1ccc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C13H9BrN2S/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKeyFJRPIQYCIRTCEU-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.31
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-4-bromoaniline

2-(1,3-benzothiazol-2-yl)-4-bromoaniline (PubChem CID 761580) has the molecular formula C13H9BrN2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-bromoaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-bromoaniline
PubChem CID761580
Molecular FormulaC13H9BrN2S
Molecular Weight305.20 g/mol
Exact Mass303.97
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-bromoaniline
SMILESNc1ccc(Br)cc1-c1nc2ccccc2s1
InChIInChI=1S/C13H9BrN2S/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKeyFJRPIQYCIRTCEU-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 2-(1,3-benzothiazol-2-yl)-4-bromoaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-bromoaniline (CID 761580) is 2-(1,3-benzothiazol-2-yl)-4-bromoaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-bromoaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-bromoaniline is Nc1ccc(Br)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-bromoaniline?
The InChIKey is FJRPIQYCIRTCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-bromoaniline?
2-(1,3-benzothiazol-2-yl)-4-bromoaniline 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 2-(1,3-benzothiazol-2-yl)-4-bromoaniline is sourced from PubChem (CID 761580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).