(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C18H14BrNO4S — CID 2203969

IUPAC(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESC=CCOc1c(Br)cc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC
InChIInChI=1S/C18H14BrNO4S/c1-3-6-23-16-12(19)8-11(10-14(16)22-2)9-13-18(21)24-17(20-13)15-5-4-7-25-15/h3-5,7-10H,1,6H2,2H3/b13-9+
InChIKeyJDMLKOZAZPCRMF-UKTHLTGXSA-N
MW420.28 g/mol
LogP4.43
Rot. Bonds6

About (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 2203969) has the molecular formula C18H14BrNO4S and a molecular weight of 420.28 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID2203969
Molecular FormulaC18H14BrNO4S
Molecular Weight420.28 g/mol
Exact Mass418.98
IUPAC Name(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESC=CCOc1c(Br)cc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC
InChIInChI=1S/C18H14BrNO4S/c1-3-6-23-16-12(19)8-11(10-14(16)22-2)9-13-18(21)24-17(20-13)15-5-4-7-25-15/h3-5,7-10H,1,6H2,2H3/b13-9+
InChIKeyJDMLKOZAZPCRMF-UKTHLTGXSA-N
XLogP4.43
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875482
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191647
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3341404
[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
CID 2182014
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
(4Z)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665821
[2,6-dimethoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1098975
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2199451
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875033
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 2204001

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 2203969) is (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is C=CCOc1c(Br)cc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC.
What is the InChIKey of (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is JDMLKOZAZPCRMF-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H14BrNO4S/c1-3-6-23-16-12(19)8-11(10-14(16)22-2)9-13-18(21)24-17(20-13)15-5-4-7-25-15/h3-5,7-10H,1,6H2,2H3/b13-9+.
What are the key properties of (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 420.28 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2203969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).