5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide

C15H10Br2N2O2S — CID 21376233

IUPAC5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)s1
InChIInChI=1S/C15H10Br2N2O2S/c1-8-2-3-11(22-8)7-18-19-15(20)13-5-9-4-10(16)6-12(17)14(9)21-13/h2-7H,1H3,(H,19,20)/b18-7-
InChIKeyYQHBPGAZFZEZJA-WSVATBPTSA-N
MW442.13 g/mol
LogP5.09
Rot. Bonds3

About 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376233) has the molecular formula C15H10Br2N2O2S and a molecular weight of 442.13 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21376233
Molecular FormulaC15H10Br2N2O2S
Molecular Weight442.13 g/mol
Exact Mass439.88
IUPAC Name5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)s1
InChIInChI=1S/C15H10Br2N2O2S/c1-8-2-3-11(22-8)7-18-19-15(20)13-5-9-4-10(16)6-12(17)14(9)21-13/h2-7H,1H3,(H,19,20)/b18-7-
InChIKeyYQHBPGAZFZEZJA-WSVATBPTSA-N
XLogP5.09
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.13
LogP ≤ 55.09
H-Bond Donors ≤ 51
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

5,7-dibromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375712
5-bromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]furan-2-carboxamide
CID 5411667
5,7-dibromo-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563355
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
N-[(Z)-anthracen-9-ylmethylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21375519
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376041
5,7-dibromo-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375548
5,7-dibromo-N-[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376279
5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563380

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21376233) is 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide is Cc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)s1.
What is the InChIKey of 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is YQHBPGAZFZEZJA-WSVATBPTSA-N. The full InChI is InChI=1S/C15H10Br2N2O2S/c1-8-2-3-11(22-8)7-18-19-15(20)13-5-9-4-10(16)6-12(17)14(9)21-13/h2-7H,1H3,(H,19,20)/b18-7-.
What are the key properties of 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 442.13 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).