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

C15H7BrClFN2O2 — CID 9052702

IUPAC(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(Cl)ccn2)=N/C1=C\c1ccc(Br)cc1F
InChIInChI=1S/C15H7BrClFN2O2/c16-9-2-1-8(11(18)6-9)5-13-15(21)22-14(20-13)12-7-10(17)3-4-19-12/h1-7H/b13-5-
InChIKeyPHTINYFKAJQIOO-ACAGNQJTSA-N
MW381.59 g/mol
LogP3.98
Rot. Bonds2

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

(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one (PubChem CID 9052702) has the molecular formula C15H7BrClFN2O2 and a molecular weight of 381.59 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
PubChem CID9052702
Molecular FormulaC15H7BrClFN2O2
Molecular Weight381.59 g/mol
Exact Mass379.94
IUPAC Name(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(Cl)ccn2)=N/C1=C\c1ccc(Br)cc1F
InChIInChI=1S/C15H7BrClFN2O2/c16-9-2-1-8(11(18)6-9)5-13-15(21)22-14(20-13)12-7-10(17)3-4-19-12/h1-7H/b13-5-
InChIKeyPHTINYFKAJQIOO-ACAGNQJTSA-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-[(3-bromo-4-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one
CID 9052724
(4Z)-2-(4-chloro-2-pyridinyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 9052520
(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313035
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
(4Z)-2-(5-bromo-2-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6174976
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 5408622
[3-[(Z)-[2-(4-chloro-2-pyridinyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 9052597
(4Z)-4-[(5-bromo-2-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6067183
4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 4528052
4-[(4-bromo-2-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 833873
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 5411455
2-(5-bromo-3-pyridinyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3256853

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one (CID 9052702) is (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one is O=C1OC(c2cc(Cl)ccn2)=N/C1=C\c1ccc(Br)cc1F.
What is the InChIKey of (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one?
The InChIKey is PHTINYFKAJQIOO-ACAGNQJTSA-N. The full InChI is InChI=1S/C15H7BrClFN2O2/c16-9-2-1-8(11(18)6-9)5-13-15(21)22-14(20-13)12-7-10(17)3-4-19-12/h1-7H/b13-5-.
What are the key properties of (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-bromo-2-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-[(4-bromo-2-fluorophenyl)methylidene]-2-(4-chloro-2-pyridinyl)-1,3-oxazol-5-one is sourced from PubChem (CID 9052702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).