N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide

C21H14Br2FN3O3 — CID 136802138

IUPACN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide
SMILESO=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)cc(Br)c1O)c1ccc(F)cc1
InChIInChI=1S/C21H14Br2FN3O3/c22-14-9-13(19(28)17(23)10-14)11-25-27-21(30)16-3-1-2-4-18(16)26-20(29)12-5-7-15(24)8-6-12/h1-11,28H,(H,26,29)(H,27,30)/b25-11-
InChIKeyCMKTWLCTQTYLIG-GATIEOLUSA-N
MW535.17 g/mol
LogP5.07
Rot. Bonds5

About N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide

N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide (PubChem CID 136802138) has the molecular formula C21H14Br2FN3O3 and a molecular weight of 535.17 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide
PubChem CID136802138
Molecular FormulaC21H14Br2FN3O3
Molecular Weight535.17 g/mol
Exact Mass532.94
IUPAC NameN-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide
SMILESO=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)cc(Br)c1O)c1ccc(F)cc1
InChIInChI=1S/C21H14Br2FN3O3/c22-14-9-13(19(28)17(23)10-14)11-25-27-21(30)16-3-1-2-4-18(16)26-20(29)12-5-7-15(24)8-6-12/h1-11,28H,(H,26,29)(H,27,30)/b25-11-
InChIKeyCMKTWLCTQTYLIG-GATIEOLUSA-N
XLogP5.07
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.17
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'1-(3,5-dibromo-2-hydroxybenzylidene)-4-(dimethylamino)benzene-1-carbohydrazide
CID 135520577
N'-(3,5-dibromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135403109
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
N-(4-{[2-(3,5-dibromo-2-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylpropanamide
CID 135460589
2-[(2E)-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazino]benzoic acid
CID 135685298
6-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-4-oxo-1H-quinoline-3-carboxamide
CID 156018079
5-bromo-N-[1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-hydroxybenzamide
CID 25237427
3-[(3,5-dibromo-2-hydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135531547
4-acetamido-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135559957
2-[(5-bromo-2-hydroxybenzylidene)amino]-N-phenylbenzamide
CID 1009807
N-{3-[(E)-[(5-Bromo-2-hydroxyphenyl)methylidene]amino]phenyl}-4-fluorobenzamide
CID 4033775
6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 155516933

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide?
The IUPAC name of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide (CID 136802138) is N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide?
The canonical SMILES for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide is O=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)cc(Br)c1O)c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide?
The InChIKey is CMKTWLCTQTYLIG-GATIEOLUSA-N. The full InChI is InChI=1S/C21H14Br2FN3O3/c22-14-9-13(19(28)17(23)10-14)11-25-27-21(30)16-3-1-2-4-18(16)26-20(29)12-5-7-15(24)8-6-12/h1-11,28H,(H,26,29)(H,27,30)/b25-11-.
What are the key properties of N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide?
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide has a molecular weight of 535.17 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 136802138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).