ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate

C18H15NO5S — CID 6488457

IUPACethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C18H15NO5S/c1-2-22-16(20)11-23-13-7-5-12(6-8-13)10-14-18(21)24-17(19-14)15-4-3-9-25-15/h3-10H,2,11H2,1H3/b14-10+
InChIKeySPLAOOCLHAJLMO-GXDHUFHOSA-N
MW357.39 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate

ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate (PubChem CID 6488457) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
PubChem CID6488457
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Nameethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1
InChIInChI=1S/C18H15NO5S/c1-2-22-16(20)11-23-13-7-5-12(6-8-13)10-14-18(21)24-17(19-14)15-4-3-9-25-15/h3-10H,2,11H2,1H3/b14-10+
InChIKeySPLAOOCLHAJLMO-GXDHUFHOSA-N
XLogP3.03
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
CID 833948
ethyl 2-[4-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 6380447
4-[(4-hexoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3313082
(4Z)-4-[(4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2199451
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
(4Z)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191650
2-[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 92964181
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate (CID 6488457) is ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is SPLAOOCLHAJLMO-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-2-22-16(20)11-23-13-7-5-12(6-8-13)10-14-18(21)24-17(19-14)15-4-3-9-25-15/h3-10H,2,11H2,1H3/b14-10+.
What are the key properties of ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?
ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 357.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 6488457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).