5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C23H16BrIN2O2S — CID 126249401

IUPAC5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1ccc(Sc2ccc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)cc2)cc1
InChIInChI=1S/C23H16BrIN2O2S/c1-14-2-6-18(7-3-14)30-19-8-4-15(5-9-19)13-26-27-23(28)21-11-16-10-17(24)12-20(25)22(16)29-21/h2-13H,1H3,(H,27,28)/b26-13-
InChIKeyQQKZRPBKXFPPGH-ZMFRSBBQSA-N
MW591.27 g/mol
LogP7.02
Rot. Bonds5

About 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126249401) has the molecular formula C23H16BrIN2O2S and a molecular weight of 591.27 g/mol. Its IUPAC name is 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126249401
Molecular FormulaC23H16BrIN2O2S
Molecular Weight591.27 g/mol
Exact Mass589.92
IUPAC Name5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1ccc(Sc2ccc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)cc2)cc1
InChIInChI=1S/C23H16BrIN2O2S/c1-14-2-6-18(7-3-14)30-19-8-4-15(5-9-19)13-26-27-23(28)21-11-16-10-17(24)12-20(25)22(16)29-21/h2-13H,1H3,(H,27,28)/b26-13-
InChIKeyQQKZRPBKXFPPGH-ZMFRSBBQSA-N
XLogP7.02
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.27
LogP ≤ 57.02
H-Bond Donors ≤ 51
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

5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
5-bromo-N-[(Z)-(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015939
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016947
5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126027455
5-bromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016453
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-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025002
5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015678
5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126249401) is 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is Cc1ccc(Sc2ccc(/C=N\NC(=O)c3cc4cc(Br)cc(I)c4o3)cc2)cc1.
What is the InChIKey of 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is QQKZRPBKXFPPGH-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H16BrIN2O2S/c1-14-2-6-18(7-3-14)30-19-8-4-15(5-9-19)13-26-27-23(28)21-11-16-10-17(24)12-20(25)22(16)29-21/h2-13H,1H3,(H,27,28)/b26-13-.
What are the key properties of 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 591.27 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-iodo-N-[(Z)-[4-(4-methylphenyl)sulfanylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126249401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).