3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide

C16H14Br3N3O4 — CID 124534033

IUPAC3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide
SMILESO=C(N/N=C\c1cc(Br)c(N2CCOCC2)o1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H14Br3N3O4/c17-9-5-11(14(23)12(18)6-9)15(24)21-20-8-10-7-13(19)16(26-10)22-1-3-25-4-2-22/h5-8,23H,1-4H2,(H,21,24)/b20-8-
InChIKeyXYBITOMVSLFNKL-ZBKNUEDVSA-N
MW552.02 g/mol
LogP3.87
Rot. Bonds4

About 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide

3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide (PubChem CID 124534033) has the molecular formula C16H14Br3N3O4 and a molecular weight of 552.02 g/mol. Its IUPAC name is 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide
PubChem CID124534033
Molecular FormulaC16H14Br3N3O4
Molecular Weight552.02 g/mol
Exact Mass548.85
IUPAC Name3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide
SMILESO=C(N/N=C\c1cc(Br)c(N2CCOCC2)o1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H14Br3N3O4/c17-9-5-11(14(23)12(18)6-9)15(24)21-20-8-10-7-13(19)16(26-10)22-1-3-25-4-2-22/h5-8,23H,1-4H2,(H,21,24)/b20-8-
InChIKeyXYBITOMVSLFNKL-ZBKNUEDVSA-N
XLogP3.87
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.02
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide (CID 124534033) is 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide is O=C(N/N=C\c1cc(Br)c(N2CCOCC2)o1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide?
The InChIKey is XYBITOMVSLFNKL-ZBKNUEDVSA-N. The full InChI is InChI=1S/C16H14Br3N3O4/c17-9-5-11(14(23)12(18)6-9)15(24)21-20-8-10-7-13(19)16(26-10)22-1-3-25-4-2-22/h5-8,23H,1-4H2,(H,21,24)/b20-8-.
What are the key properties of 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide?
3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide has a molecular weight of 552.02 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(Z)-(4-bromo-5-morpholin-4-ylfuran-2-yl)methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 124534033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).