(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

C16H12BrNO3S — CID 7779200

IUPAC(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3cc(Br)cs3)C(=O)O2)cc1
InChIInChI=1S/C16H12BrNO3S/c1-2-20-12-5-3-10(4-6-12)15-18-14(16(19)21-15)8-13-7-11(17)9-22-13/h3-9H,2H2,1H3/b14-8-
InChIKeyVHJXUIJKATWUFE-ZSOIEALJSA-N
MW378.25 g/mol
LogP4.25
Rot. Bonds4

About (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 7779200) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
PubChem CID7779200
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccc(C2=N/C(=C\c3cc(Br)cs3)C(=O)O2)cc1
InChIInChI=1S/C16H12BrNO3S/c1-2-20-12-5-3-10(4-6-12)15-18-14(16(19)21-15)8-13-7-11(17)9-22-13/h3-9H,2H2,1H3/b14-8-
InChIKeyVHJXUIJKATWUFE-ZSOIEALJSA-N
XLogP4.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779117
4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 3687223
(4E)-4-[(4-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740848
(4Z)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 2437082
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
(4E)-2-(5-bromo-3-pyridinyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6040423
2-(4-butoxyphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3956809
4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 9313498
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
(4E)-4-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1020366
(4Z)-2-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353076
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (CID 7779200) is (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C\c3cc(Br)cs3)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is VHJXUIJKATWUFE-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c1-2-20-12-5-3-10(4-6-12)15-18-14(16(19)21-15)8-13-7-11(17)9-22-13/h3-9H,2H2,1H3/b14-8-.
What are the key properties of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 378.25 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 7779200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).