N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide

C27H18BrN3OS — CID 44941414

IUPACN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide
SMILESO=C(c1ccc(-c2ccccc2)cc1)N(/N=C/c1ccccc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C27H18BrN3OS/c28-23-15-16-24-25(17-23)33-27(30-24)31(29-18-19-7-3-1-4-8-19)26(32)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-18H/b29-18+
InChIKeyTWHBWJZQORGSGH-RDRPBHBLSA-N
MW512.43 g/mol
LogP7.41
Rot. Bonds5

About N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide (PubChem CID 44941414) has the molecular formula C27H18BrN3OS and a molecular weight of 512.43 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide
PubChem CID44941414
Molecular FormulaC27H18BrN3OS
Molecular Weight512.43 g/mol
Exact Mass511.04
IUPAC NameN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide
SMILESO=C(c1ccc(-c2ccccc2)cc1)N(/N=C/c1ccccc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C27H18BrN3OS/c28-23-15-16-24-25(17-23)33-27(30-24)31(29-18-19-7-3-1-4-8-19)26(32)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-18H/b29-18+
InChIKeyTWHBWJZQORGSGH-RDRPBHBLSA-N
XLogP7.41
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 57.41
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'}

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide
CID 44942197
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 44941481
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942017
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 44941478
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide
CID 44941424
N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942058
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 44942063
N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide
CID 44941441

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide (CID 44941414) is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide is O=C(c1ccc(-c2ccccc2)cc1)N(/N=C/c1ccccc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide?
The InChIKey is TWHBWJZQORGSGH-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H18BrN3OS/c28-23-15-16-24-25(17-23)33-27(30-24)31(29-18-19-7-3-1-4-8-19)26(32)22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-18H/b29-18+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide?
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide has a molecular weight of 512.43 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide is sourced from PubChem (CID 44941414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).