3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide

C21H16BrIN2OS — CID 173070975

IUPAC3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide
SMILESBr.Cc1ccc2nc(NC(=O)c3cccc(-c4ccccc4I)c3)sc2c1
InChIInChI=1S/C21H15IN2OS.BrH/c1-13-9-10-18-19(11-13)26-21(23-18)24-20(25)15-6-4-5-14(12-15)16-7-2-3-8-17(16)22;/h2-12H,1H3,(H,23,24,25);1H
InChIKeySECFNVJPQFLGKG-UHFFFAOYSA-N
MW551.25 g/mol
LogP6.71
Rot. Bonds3

About 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide

3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide (PubChem CID 173070975) has the molecular formula C21H16BrIN2OS and a molecular weight of 551.25 g/mol. Its IUPAC name is 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide.

Molecular Properties

Compound Name3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide
PubChem CID173070975
Molecular FormulaC21H16BrIN2OS
Molecular Weight551.25 g/mol
Exact Mass549.92
IUPAC Name3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide
SMILESBr.Cc1ccc2nc(NC(=O)c3cccc(-c4ccccc4I)c3)sc2c1
InChIInChI=1S/C21H15IN2OS.BrH/c1-13-9-10-18-19(11-13)26-21(23-18)24-20(25)15-6-4-5-14(12-15)16-7-2-3-8-17(16)22;/h2-12H,1H3,(H,23,24,25);1H
InChIKeySECFNVJPQFLGKG-UHFFFAOYSA-N
XLogP6.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.25
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87394940
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
6-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 31809959
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
3-acetamido-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 46484893
4-bromo-3-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 103830434
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 35983333
2-N,5-N-bis(6-methyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
CID 4652334
3-amino-4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 61091774
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium bromide
CID 87394550
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide?
The IUPAC name of 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide (CID 173070975) is 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide.
What is the SMILES notation for 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide?
The canonical SMILES for 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide is Br.Cc1ccc2nc(NC(=O)c3cccc(-c4ccccc4I)c3)sc2c1.
What is the InChIKey of 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide?
The InChIKey is SECFNVJPQFLGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2OS.BrH/c1-13-9-10-18-19(11-13)26-21(23-18)24-20(25)15-6-4-5-14(12-15)16-7-2-3-8-17(16)22;/h2-12H,1H3,(H,23,24,25);1H.
What are the key properties of 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide?
3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide has a molecular weight of 551.25 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrobromide is sourced from PubChem (CID 173070975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).