N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

C26H24BrN3OS — CID 44942058

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/N(C(=O)c2ccc(C(C)(C)C)cc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C26H24BrN3OS/c1-17-5-7-18(8-6-17)16-28-30(25-29-22-14-13-21(27)15-23(22)32-25)24(31)19-9-11-20(12-10-19)26(2,3)4/h5-16H,1-4H3/b28-16+
InChIKeyIEGHQKBANMKSPU-LQKURTRISA-N
MW506.47 g/mol
LogP7.35
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 44942058) has the molecular formula C26H24BrN3OS and a molecular weight of 506.47 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
PubChem CID44942058
Molecular FormulaC26H24BrN3OS
Molecular Weight506.47 g/mol
Exact Mass505.08
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/N(C(=O)c2ccc(C(C)(C)C)cc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C26H24BrN3OS/c1-17-5-7-18(8-6-17)16-28-30(25-29-22-14-13-21(27)15-23(22)32-25)24(31)19-9-11-20(12-10-19)26(2,3)4/h5-16H,1-4H3/b28-16+
InChIKeyIEGHQKBANMKSPU-LQKURTRISA-N
XLogP7.35
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide 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

4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942017
N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942845
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44942028
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
methyl 4-[[(E)-(4-bromophenyl)methylideneamino]-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 44944041
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44941414
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944012
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 44942063
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide
CID 44941997
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (CID 44942058) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(/C=N/N(C(=O)c2ccc(C(C)(C)C)cc2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is IEGHQKBANMKSPU-LQKURTRISA-N. The full InChI is InChI=1S/C26H24BrN3OS/c1-17-5-7-18(8-6-17)16-28-30(25-29-22-14-13-21(27)15-23(22)32-25)24(31)19-9-11-20(12-10-19)26(2,3)4/h5-16H,1-4H3/b28-16+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 506.47 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44942058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).