2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C21H14BrFN4O — CID 171663377

IUPAC2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(F)cc1)c1ccc2nc(-c3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C21H14BrFN4O/c22-16-6-3-14(4-7-16)20-25-18-10-5-15(11-19(18)26-20)21(28)27-24-12-13-1-8-17(23)9-2-13/h1-12H,(H,25,26)(H,27,28)/b24-12-
InChIKeyRHHSJWDHPQNFNT-MSXFZWOLSA-N
MW437.27 g/mol
LogP4.90
Rot. Bonds4

About 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 171663377) has the molecular formula C21H14BrFN4O and a molecular weight of 437.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID171663377
Molecular FormulaC21H14BrFN4O
Molecular Weight437.27 g/mol
Exact Mass436.03
IUPAC Name2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(F)cc1)c1ccc2nc(-c3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C21H14BrFN4O/c22-16-6-3-14(4-7-16)20-25-18-10-5-15(11-19(18)26-20)21(28)27-24-12-13-1-8-17(23)9-2-13/h1-12H,(H,25,26)(H,27,28)/b24-12-
InChIKeyRHHSJWDHPQNFNT-MSXFZWOLSA-N
XLogP4.90
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 136781386
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 163297293
2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91673674
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838399
2-(4-methoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838451
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 170838403
2-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838447
2-(2-chlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781372
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527226
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 171663377) is 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is O=C(N/N=C\c1ccc(F)cc1)c1ccc2nc(-c3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is RHHSJWDHPQNFNT-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H14BrFN4O/c22-16-6-3-14(4-7-16)20-25-18-10-5-15(11-19(18)26-20)21(28)27-24-12-13-1-8-17(23)9-2-13/h1-12H,(H,25,26)(H,27,28)/b24-12-.
What are the key properties of 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 437.27 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 171663377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).