N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide

C21H14ClFN4O2 — CID 136781300

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1ccc2nc(-c3ccccc3O)[nH]c2c1
InChIInChI=1S/C21H14ClFN4O2/c22-15-5-3-6-16(23)14(15)11-24-27-21(29)12-8-9-17-18(10-12)26-20(25-17)13-4-1-2-7-19(13)28/h1-11,28H,(H,25,26)(H,27,29)/b24-11+
InChIKeyVAQDSUAXEKKIDB-BHGWPJFGSA-N
MW408.82 g/mol
LogP4.49
Rot. Bonds4

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 136781300) has the molecular formula C21H14ClFN4O2 and a molecular weight of 408.82 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID136781300
Molecular FormulaC21H14ClFN4O2
Molecular Weight408.82 g/mol
Exact Mass408.08
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1ccc2nc(-c3ccccc3O)[nH]c2c1
InChIInChI=1S/C21H14ClFN4O2/c22-15-5-3-6-16(23)14(15)11-24-27-21(29)12-8-9-17-18(10-12)26-20(25-17)13-4-1-2-7-19(13)28/h1-11,28H,(H,25,26)(H,27,29)/b24-11+
InChIKeyVAQDSUAXEKKIDB-BHGWPJFGSA-N
XLogP4.49
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.49
H-Bond Donors ≤ 53
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

1-ethyl-N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 3665533
N'-[(E)-(2-hydroxyphenyl)methylidene]-2-methyl-1H-benzimidazole-6-carbohydrazide
CID 135509001
1-ethyl-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 135519894
N'-(3-Allyl-2-hydroxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 135550904
N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylidene}-1H-benzimidazole-6-carbohydrazide
CID 135558932
(E)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-N'-(3-hydroxybenzylidene) benzohydrazide (2)
CID 118986829
N'-{2-hydroxy-5-nitrobenzylidene}-2-methyl-1H-benzimidazole-6-carbohydrazide
CID 135460436
1-ethyl-N'-[(E)-(4-hydroxyphenyl)methylidene]-2-methyl-1H-benzimidazole-5-carbohydrazide
CID 135497945
N'-[(E)-(4-hydroxyphenyl)methylidene]-2-methyl-1H-benzimidazole-6-carbohydrazide
CID 135509000
4-amino-N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]benzamide
CID 1160309
(E)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-N'-(4-hydroxybenzylidene) benzohydrazide (1)
CID 136969157
(E)-N'-(2,5-dihydroxybenzylidene)-4-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl) benzohydrazide (4)
CID 136969158

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide (CID 136781300) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide is O=C(N/N=C/c1c(F)cccc1Cl)c1ccc2nc(-c3ccccc3O)[nH]c2c1.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is VAQDSUAXEKKIDB-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14ClFN4O2/c22-15-5-3-6-16(23)14(15)11-24-27-21(29)12-8-9-17-18(10-12)26-20(25-17)13-4-1-2-7-19(13)28/h1-11,28H,(H,25,26)(H,27,29)/b24-11+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 408.82 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136781300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).