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

C14H7BrFNO2S — CID 9313035

IUPAC(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C\c1ccc(Br)cc1F
InChIInChI=1S/C14H7BrFNO2S/c15-9-4-3-8(10(16)7-9)6-11-14(18)19-13(17-11)12-2-1-5-20-12/h1-7H/b11-6-
InChIKeySHTCJHIPRPIUHK-WDZFZDKYSA-N
MW352.18 g/mol
LogP3.99
Rot. Bonds2

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

(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 9313035) has the molecular formula C14H7BrFNO2S and a molecular weight of 352.18 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID9313035
Molecular FormulaC14H7BrFNO2S
Molecular Weight352.18 g/mol
Exact Mass350.94
IUPAC Name(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C\c1ccc(Br)cc1F
InChIInChI=1S/C14H7BrFNO2S/c15-9-4-3-8(10(16)7-9)6-11-14(18)19-13(17-11)12-2-1-5-20-12/h1-7H/b11-6-
InChIKeySHTCJHIPRPIUHK-WDZFZDKYSA-N
XLogP3.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.99
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)-4-[(5-fluoro-3-pyridinyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 58533671
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2362358
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875075
(4Z)-4-[(2-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 7963736
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2365519
(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2031253
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 9313035) is (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is O=C1OC(c2cccs2)=N/C1=C\c1ccc(Br)cc1F.
What is the InChIKey of (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is SHTCJHIPRPIUHK-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H7BrFNO2S/c15-9-4-3-8(10(16)7-9)6-11-14(18)19-13(17-11)12-2-1-5-20-12/h1-7H/b11-6-.
What are the key properties of (4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 352.18 g/mol, XLogP of 3.99, 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-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 9313035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).