N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide

C12H9Br2N3O3 — CID 135545011

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)no1
InChIInChI=1S/C12H9Br2N3O3/c1-6-2-10(17-20-6)12(19)16-15-5-7-3-8(13)11(18)9(14)4-7/h2-5,18H,1H3,(H,16,19)/b15-5+
InChIKeyQXFHDYYQNXDGPH-PJQLUOCWSA-N
MW403.03 g/mol
LogP2.98
Rot. Bonds3

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 135545011) has the molecular formula C12H9Br2N3O3 and a molecular weight of 403.03 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID135545011
Molecular FormulaC12H9Br2N3O3
Molecular Weight403.03 g/mol
Exact Mass400.90
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)no1
InChIInChI=1S/C12H9Br2N3O3/c1-6-2-10(17-20-6)12(19)16-15-5-7-3-8(13)11(18)9(14)4-7/h2-5,18H,1H3,(H,16,19)/b15-5+
InChIKeyQXFHDYYQNXDGPH-PJQLUOCWSA-N
XLogP2.98
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.03
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide (CID 135545011) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)no1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is QXFHDYYQNXDGPH-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H9Br2N3O3/c1-6-2-10(17-20-6)12(19)16-15-5-7-3-8(13)11(18)9(14)4-7/h2-5,18H,1H3,(H,16,19)/b15-5+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 403.03 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135545011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).