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

C18H13BrClN3O3 — CID 136712993

IUPACN-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C18H13BrClN3O3/c1-10-15(16(23-26-10)11-5-3-2-4-6-11)18(25)22-21-9-12-7-13(20)8-14(19)17(12)24/h2-9,24H,1H3,(H,22,25)/b21-9-
InChIKeyULOQVTQWIPLBRK-NKVSQWTQSA-N
MW434.68 g/mol
LogP4.54
Rot. Bonds4

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

N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 136712993) has the molecular formula C18H13BrClN3O3 and a molecular weight of 434.68 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID136712993
Molecular FormulaC18H13BrClN3O3
Molecular Weight434.68 g/mol
Exact Mass432.98
IUPAC NameN-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C18H13BrClN3O3/c1-10-15(16(23-26-10)11-5-3-2-4-6-11)18(25)22-21-9-12-7-13(20)8-14(19)17(12)24/h2-9,24H,1H3,(H,22,25)/b21-9-
InChIKeyULOQVTQWIPLBRK-NKVSQWTQSA-N
XLogP4.54
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.68
LogP ≤ 54.54
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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Related Compounds

N-[(3-chlorophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1219053
N-[(2,3-dichlorophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 3302344
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 135411416
N-[(4-bromophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1219034
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135685370
N-[(Z)-1H-indol-3-ylmethylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 136757941
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 6895269
N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5372739
2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 7046258
5-methyl-3-phenyl-N-(propan-2-ylideneamino)-1,2-oxazole-4-carboxamide
CID 165343278
5-methyl-3-phenyl-N-[[(E)-3-phenylprop-2-enylidene]amino]-1,2-oxazole-4-carboxamide
CID 16745878

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 136712993) is N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc(Cl)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is ULOQVTQWIPLBRK-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H13BrClN3O3/c1-10-15(16(23-26-10)11-5-3-2-4-6-11)18(25)22-21-9-12-7-13(20)8-14(19)17(12)24/h2-9,24H,1H3,(H,22,25)/b21-9-.
What are the key properties of N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 434.68 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 136712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).