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

C18H15NO4S — CID 3341404

IUPAC4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESC=CCOc1ccc(C=C2N=C(c3cccs3)OC2=O)cc1OC
InChIInChI=1S/C18H15NO4S/c1-3-8-22-14-7-6-12(11-15(14)21-2)10-13-18(20)23-17(19-13)16-5-4-9-24-16/h3-7,9-11H,1,8H2,2H3
InChIKeyOXCBTHRPGCGRJV-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.67
Rot. Bonds6

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

4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 3341404) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID3341404
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESC=CCOc1ccc(C=C2N=C(c3cccs3)OC2=O)cc1OC
InChIInChI=1S/C18H15NO4S/c1-3-8-22-14-7-6-12(11-15(14)21-2)10-13-18(20)23-17(19-13)16-5-4-9-24-16/h3-7,9-11H,1,8H2,2H3
InChIKeyOXCBTHRPGCGRJV-UHFFFAOYSA-N
XLogP3.67
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.67
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

(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 993914
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106452
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2203969
4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2199451
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2935495
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
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875033
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 3341404) is 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is C=CCOc1ccc(C=C2N=C(c3cccs3)OC2=O)cc1OC.
What is the InChIKey of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is OXCBTHRPGCGRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-3-8-22-14-7-6-12(11-15(14)21-2)10-13-18(20)23-17(19-13)16-5-4-9-24-16/h3-7,9-11H,1,8H2,2H3.
What are the key properties of 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 341.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 3341404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).