4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one

C16H12BrNO2S — CID 4074897

IUPAC4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCc1sc(C=C2N=C(c3ccccc3)OC2=O)cc1Br
InChIInChI=1S/C16H12BrNO2S/c1-2-14-12(17)8-11(21-14)9-13-16(19)20-15(18-13)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyLEYPYAVPZXVXJY-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.42
Rot. Bonds3

About 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one

4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 4074897) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID4074897
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCCc1sc(C=C2N=C(c3ccccc3)OC2=O)cc1Br
InChIInChI=1S/C16H12BrNO2S/c1-2-14-12(17)8-11(21-14)9-13-16(19)20-15(18-13)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyLEYPYAVPZXVXJY-UHFFFAOYSA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.42
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

(4E)-4-[(5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6257969
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5407066
(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1020366
4-[(5-methoxythiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2732460
(4E)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 94849006
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
(4Z)-4-[(4,5-dibromofuran-2-yl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665384
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687387
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779200
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4Z)-4-(2-methylpropylidene)-2-phenyl-1,3-oxazol-5-one
CID 5369550

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 4074897) is 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is CCc1sc(C=C2N=C(c3ccccc3)OC2=O)cc1Br.
What is the InChIKey of 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is LEYPYAVPZXVXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-2-14-12(17)8-11(21-14)9-13-16(19)20-15(18-13)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 362.25 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-ethylthiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 4074897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).