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

C18H14BrN3O3 — CID 135781375

IUPACN-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C18H14BrN3O3/c1-11-16(17(22-25-11)12-5-3-2-4-6-12)18(24)21-20-10-13-9-14(19)7-8-15(13)23/h2-10,23H,1H3,(H,21,24)/b20-10-
InChIKeyFUWKUQSNKMQJOG-JMIUGGIZSA-N
MW400.23 g/mol
LogP3.88
Rot. Bonds4

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

N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 135781375) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID135781375
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC NameN-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C18H14BrN3O3/c1-11-16(17(22-25-11)12-5-3-2-4-6-12)18(24)21-20-10-13-9-14(19)7-8-15(13)23/h2-10,23H,1H3,(H,21,24)/b20-10-
InChIKeyFUWKUQSNKMQJOG-JMIUGGIZSA-N
XLogP3.88
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 135781375) is N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is FUWKUQSNKMQJOG-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-11-16(17(22-25-11)12-5-3-2-4-6-12)18(24)21-20-10-13-9-14(19)7-8-15(13)23/h2-10,23H,1H3,(H,21,24)/b20-10-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 400.23 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 135781375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).