4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C22H16BrNO4S — CID 2875033

IUPAC4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1ccc(C=C2N=C(c3cccs3)OC2=O)cc1OCc1ccccc1Br
InChIInChI=1S/C22H16BrNO4S/c1-26-18-9-8-14(12-19(18)27-13-15-5-2-3-6-16(15)23)11-17-22(25)28-21(24-17)20-7-4-10-29-20/h2-12H,13H2,1H3
InChIKeyPQEUIBZKHYNIHY-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.44
Rot. Bonds6

About 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 2875033) has the molecular formula C22H16BrNO4S and a molecular weight of 470.34 g/mol. Its IUPAC name is 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID2875033
Molecular FormulaC22H16BrNO4S
Molecular Weight470.34 g/mol
Exact Mass469.00
IUPAC Name4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1ccc(C=C2N=C(c3cccs3)OC2=O)cc1OCc1ccccc1Br
InChIInChI=1S/C22H16BrNO4S/c1-26-18-9-8-14(12-19(18)27-13-15-5-2-3-6-16(15)23)11-17-22(25)28-21(24-17)20-7-4-10-29-20/h2-12H,13H2,1H3
InChIKeyPQEUIBZKHYNIHY-UHFFFAOYSA-N
XLogP5.44
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106452
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 993914
4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3341404
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191647
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2203969
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
[2-methoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012458
[2-methoxy-4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] benzoate
CID 3513538
[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
CID 2184627

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 2875033) is 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is COc1ccc(C=C2N=C(c3cccs3)OC2=O)cc1OCc1ccccc1Br.
What is the InChIKey of 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is PQEUIBZKHYNIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO4S/c1-26-18-9-8-14(12-19(18)27-13-15-5-2-3-6-16(15)23)11-17-22(25)28-21(24-17)20-7-4-10-29-20/h2-12H,13H2,1H3.
What are the key properties of 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 470.34 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2875033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).