5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C19H14BrIN4O3 — CID 126015939

IUPAC5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCn1c(=O)n(C)c2cc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)ccc21
InChIInChI=1S/C19H14BrIN4O3/c1-24-14-4-3-10(5-15(14)25(2)19(24)27)9-22-23-18(26)16-7-11-6-12(20)8-13(21)17(11)28-16/h3-9H,1-2H3,(H,23,26)/b22-9-
InChIKeyDLYASFNTDXUXPB-AFPJDJCSSA-N
MW553.15 g/mol
LogP3.75
Rot. Bonds3

About 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126015939) has the molecular formula C19H14BrIN4O3 and a molecular weight of 553.15 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126015939
Molecular FormulaC19H14BrIN4O3
Molecular Weight553.15 g/mol
Exact Mass551.93
IUPAC Name5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCn1c(=O)n(C)c2cc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)ccc21
InChIInChI=1S/C19H14BrIN4O3/c1-24-14-4-3-10(5-15(14)25(2)19(24)27)9-22-23-18(26)16-7-11-6-12(20)8-13(21)17(11)28-16/h3-9H,1-2H3,(H,23,26)/b22-9-
InChIKeyDLYASFNTDXUXPB-AFPJDJCSSA-N
XLogP3.75
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.15
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126249401
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
5-bromo-7-iodo-N-[(Z)-[1-(4-methoxyphenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 50855509
5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5227780
5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015678
5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022010
N-[(E)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-3-iodobenzamide
CID 45124779
5-bromo-7-iodo-N-[(E)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21374400
5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016453
5-bromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025002

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126015939) is 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is Cn1c(=O)n(C)c2cc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)ccc21.
What is the InChIKey of 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is DLYASFNTDXUXPB-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H14BrIN4O3/c1-24-14-4-3-10(5-15(14)25(2)19(24)27)9-22-23-18(26)16-7-11-6-12(20)8-13(21)17(11)28-16/h3-9H,1-2H3,(H,23,26)/b22-9-.
What are the key properties of 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 553.15 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126015939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).