(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one

C15H7BrClFN2O2 — CID 9052724

IUPAC(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(Cl)ccn2)=N/C1=C\c1ccc(F)c(Br)c1
InChIInChI=1S/C15H7BrClFN2O2/c16-10-5-8(1-2-11(10)18)6-13-15(21)22-14(20-13)12-7-9(17)3-4-19-12/h1-7H/b13-6-
InChIKeyDFYKNMVSNXPOJN-MLPAPPSSSA-N
MW381.59 g/mol
LogP3.98
Rot. Bonds2

About (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one

(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one (PubChem CID 9052724) has the molecular formula C15H7BrClFN2O2 and a molecular weight of 381.59 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
PubChem CID9052724
Molecular FormulaC15H7BrClFN2O2
Molecular Weight381.59 g/mol
Exact Mass379.94
IUPAC Name(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(Cl)ccn2)=N/C1=C\c1ccc(F)c(Br)c1
InChIInChI=1S/C15H7BrClFN2O2/c16-10-5-8(1-2-11(10)18)6-13-15(21)22-14(20-13)12-7-9(17)3-4-19-12/h1-7H/b13-6-
InChIKeyDFYKNMVSNXPOJN-MLPAPPSSSA-N
XLogP3.98
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
CID 9052702
(4Z)-2-(4-chloro-2-pyridinyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 9052520
[3-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 9052597
(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 92931425
[4-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-nitrophenyl] acetate
CID 9052674
(4E)-2-(2,4-dichlorophenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 2203832
(4Z)-4-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663714
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670036
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 4126227
4-[(3-chlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 4015781
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one (CID 9052724) is (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one is O=C1OC(c2cc(Cl)ccn2)=N/C1=C\c1ccc(F)c(Br)c1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one?
The InChIKey is DFYKNMVSNXPOJN-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H7BrClFN2O2/c16-10-5-8(1-2-11(10)18)6-13-15(21)22-14(20-13)12-7-9(17)3-4-19-12/h1-7H/b13-6-.
What are the key properties of (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one has a molecular weight of 381.59 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one is sourced from PubChem (CID 9052724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).