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

C21H13BrIN3OS — CID 44941481

IUPACN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide
SMILESO=C(c1ccccc1I)N(/N=C/c1ccccc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H13BrIN3OS/c22-15-10-11-18-19(12-15)28-21(25-18)26(24-13-14-6-2-1-3-7-14)20(27)16-8-4-5-9-17(16)23/h1-13H/b24-13+
InChIKeyMSKLYJZBHIHEJW-ZMOGYAJESA-N
MW562.23 g/mol
LogP6.34
Rot. Bonds4

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

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide (PubChem CID 44941481) has the molecular formula C21H13BrIN3OS and a molecular weight of 562.23 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide
PubChem CID44941481
Molecular FormulaC21H13BrIN3OS
Molecular Weight562.23 g/mol
Exact Mass560.90
IUPAC NameN-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide
SMILESO=C(c1ccccc1I)N(/N=C/c1ccccc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H13BrIN3OS/c22-15-10-11-18-19(12-15)28-21(25-18)26(24-13-14-6-2-1-3-7-14)20(27)16-8-4-5-9-17(16)23/h1-13H/b24-13+
InChIKeyMSKLYJZBHIHEJW-ZMOGYAJESA-N
XLogP6.34
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.23
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44941414
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
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)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide
CID 44942197
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 44941478
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44942220
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351
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)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44941483
N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide
CID 44941441
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-(6-bromo-1,3-benzothiazol-2-yl)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942058

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide (CID 44941481) is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide is O=C(c1ccccc1I)N(/N=C/c1ccccc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide?
The InChIKey is MSKLYJZBHIHEJW-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H13BrIN3OS/c22-15-10-11-18-19(12-15)28-21(25-18)26(24-13-14-6-2-1-3-7-14)20(27)16-8-4-5-9-17(16)23/h1-13H/b24-13+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide?
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-2-iodobenzamide has a molecular weight of 562.23 g/mol, XLogP of 6.34, 4 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)-2-iodobenzamide is sourced from PubChem (CID 44941481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).