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

C18H13Br2N3O3 — CID 1219032

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H13Br2N3O3/c1-10-15(16(23-26-10)12-5-3-2-4-6-12)18(25)22-21-9-11-7-13(19)17(24)14(20)8-11/h2-9,24H,1H3,(H,22,25)
InChIKeyDTLQNNRKOJXKKE-UHFFFAOYSA-N
MW479.13 g/mol
LogP4.64
Rot. Bonds4

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

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 1219032) has the molecular formula C18H13Br2N3O3 and a molecular weight of 479.13 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID1219032
Molecular FormulaC18H13Br2N3O3
Molecular Weight479.13 g/mol
Exact Mass476.93
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C18H13Br2N3O3/c1-10-15(16(23-26-10)12-5-3-2-4-6-12)18(25)22-21-9-11-7-13(19)17(24)14(20)8-11/h2-9,24H,1H3,(H,22,25)
InChIKeyDTLQNNRKOJXKKE-UHFFFAOYSA-N
XLogP4.64
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.13
LogP ≤ 54.64
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-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 1219032) is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is DTLQNNRKOJXKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2N3O3/c1-10-15(16(23-26-10)12-5-3-2-4-6-12)18(25)22-21-9-11-7-13(19)17(24)14(20)8-11/h2-9,24H,1H3,(H,22,25).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 479.13 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1219032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).