(4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C18H17NO4S — CID 931033

IUPAC(4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1OCC
InChIInChI=1S/C18H17NO4S/c1-3-21-14-8-5-7-12(16(14)22-4-2)11-13-18(20)23-17(19-13)15-9-6-10-24-15/h5-11H,3-4H2,1-2H3/b13-11+
InChIKeySMTPHJDBCBZRFN-ACCUITESSA-N
MW343.40 g/mol
LogP3.89
Rot. Bonds6

About (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 931033) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID931033
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCCOc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1OCC
InChIInChI=1S/C18H17NO4S/c1-3-21-14-8-5-7-12(16(14)22-4-2)11-13-18(20)23-17(19-13)15-9-6-10-24-15/h5-11H,3-4H2,1-2H3/b13-11+
InChIKeySMTPHJDBCBZRFN-ACCUITESSA-N
XLogP3.89
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.89
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

4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534
[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
CID 2184627
4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875075
4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875482
(4Z)-2-(2-chlorophenyl)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19664388
(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313670
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2362358
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313076

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 931033) is (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is CCOc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1OCC.
What is the InChIKey of (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is SMTPHJDBCBZRFN-ACCUITESSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-3-21-14-8-5-7-12(16(14)22-4-2)11-13-18(20)23-17(19-13)15-9-6-10-24-15/h5-11H,3-4H2,1-2H3/b13-11+.
What are the key properties of (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 343.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 931033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).