2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde

C14H8BrNOS — CID 95930228

IUPAC2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(-c3ccccc3Br)sc2c1
InChIInChI=1S/C14H8BrNOS/c15-11-4-2-1-3-10(11)14-16-12-6-5-9(8-17)7-13(12)18-14/h1-8H
InChIKeySNSNBJGTNQUZDD-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.54
Rot. Bonds2

About 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde

2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde (PubChem CID 95930228) has the molecular formula C14H8BrNOS and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde.

Molecular Properties

Compound Name2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
PubChem CID95930228
Molecular FormulaC14H8BrNOS
Molecular Weight318.19 g/mol
Exact Mass316.95
IUPAC Name2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
SMILESO=Cc1ccc2nc(-c3ccccc3Br)sc2c1
InChIInChI=1S/C14H8BrNOS/c15-11-4-2-1-3-10(11)14-16-12-6-5-9(8-17)7-13(12)18-14/h1-8H
InChIKeySNSNBJGTNQUZDD-UHFFFAOYSA-N
XLogP4.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde 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-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The IUPAC name of 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde (CID 95930228) is 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde.
What is the SMILES notation for 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The canonical SMILES for 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde is O=Cc1ccc2nc(-c3ccccc3Br)sc2c1.
What is the InChIKey of 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
The InChIKey is SNSNBJGTNQUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNOS/c15-11-4-2-1-3-10(11)14-16-12-6-5-9(8-17)7-13(12)18-14/h1-8H.
What are the key properties of 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde?
2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde has a molecular weight of 318.19 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1,3-benzothiazole-6-carbaldehyde is sourced from PubChem (CID 95930228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).